Molecule SMILES: NC1=CC(=O)C(=N)OC1
Rotational constants A, B, C (GHz): 2.99393, 1.42225, 0.97467
Dipole moment mu (Debye): 8.0029
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1135.2222
Zero-point vibrational energy (Hartree): 0.113467
Internal energy at 0 K (Hartree): -453.975634
Internal energy at 298.15 K (Hartree): -453.96752
Enthalpy at 298.15 K (Hartree): -453.966575
Free energy at 298.15 K (Hartree): -454.008672
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1533.1651293041
Atomization energy at 298.15 K (kcal/mol): -1541.404949983
Atomization enthalpy at 298.15 K (kcal/mol): -1549.701246472
Atomization free energy at 298.15 K (kcal/mol): -1430.511559503