Molecule SMILES: COC1=CC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.12163, 1.17438, 0.91927
Dipole moment mu (Debye): 3.4412
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1209.1044
Zero-point vibrational energy (Hartree): 0.113281
Internal energy at 0 K (Hartree): -453.976417
Internal energy at 298.15 K (Hartree): -453.968481
Enthalpy at 298.15 K (Hartree): -453.967537
Free energy at 298.15 K (Hartree): -454.009331
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1533.6564688511
Atomization energy at 298.15 K (kcal/mol): -1542.0079861321
Atomization enthalpy at 298.15 K (kcal/mol): -1550.3049101301
Atomization free energy at 298.15 K (kcal/mol): -1430.9250879341