Molecule SMILES: COC1CC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.92542, 1.28183, 0.98414
Dipole moment mu (Debye): 1.6606
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1195.1692
Zero-point vibrational energy (Hartree): 0.136639
Internal energy at 0 K (Hartree): -455.190061
Internal energy at 298.15 K (Hartree): -455.181538
Enthalpy at 298.15 K (Hartree): -455.180594
Free energy at 298.15 K (Hartree): -455.223888
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1667.3773817331
Atomization energy at 298.15 K (kcal/mol): -1677.137656719
Atomization enthalpy at 298.15 K (kcal/mol): -1686.620572727
Atomization free energy at 298.15 K (kcal/mol): -1551.8479547611