Molecule SMILES: COC1C2CN2C1C=O
Rotational constants A, B, C (GHz): 2.24378, 1.69277, 1.13679
Dipole moment mu (Debye): 1.5933
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1098.4656
Zero-point vibrational energy (Hartree): 0.146089
Internal energy at 0 K (Hartree): -439.026025
Internal energy at 298.15 K (Hartree): -439.017354
Enthalpy at 298.15 K (Hartree): -439.01641
Free energy at 298.15 K (Hartree): -439.059655
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -1713.047486753
Atomization energy at 298.15 K (kcal/mol): -1723.60407066
Atomization enthalpy at 298.15 K (kcal/mol): -1733.679982673
Atomization free energy at 298.15 K (kcal/mol): -1591.0170665411