Molecule SMILES: COC12CC1CNC2=O
Rotational constants A, B, C (GHz): 2.64348, 1.65388, 1.17646
Dipole moment mu (Debye): 3.2875
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1069.3543
Zero-point vibrational energy (Hartree): 0.148399
Internal energy at 0 K (Hartree): -439.103426
Internal energy at 298.15 K (Hartree): -439.095053
Enthalpy at 298.15 K (Hartree): -439.094109
Free energy at 298.15 K (Hartree): -439.136292
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1761.6173108621
Atomization energy at 298.15 K (kcal/mol): -1772.3608924511
Atomization enthalpy at 298.15 K (kcal/mol): -1782.436804464
Atomization free energy at 298.15 K (kcal/mol): -1639.1074737741