Molecule SMILES: COC1CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.86401, 1.37782, 1.18453
Dipole moment mu (Debye): 4.3816
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1105.4842
Zero-point vibrational energy (Hartree): 0.148265
Internal energy at 0 K (Hartree): -439.053086
Internal energy at 298.15 K (Hartree): -439.045096
Enthalpy at 298.15 K (Hartree): -439.044152
Free energy at 298.15 K (Hartree): -439.085882
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1730.0285078021
Atomization energy at 298.15 K (kcal/mol): -1741.012425338
Atomization enthalpy at 298.15 K (kcal/mol): -1751.088337351
Atomization free energy at 298.15 K (kcal/mol): -1607.474745084