Molecule SMILES: CC12COC1CNC2=O
Rotational constants A, B, C (GHz): 2.21583, 1.89558, 1.40264
Dipole moment mu (Debye): 2.7124
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 991.1035
Zero-point vibrational energy (Hartree): 0.149124
Internal energy at 0 K (Hartree): -439.116951
Internal energy at 298.15 K (Hartree): -439.108929
Enthalpy at 298.15 K (Hartree): -439.107985
Free energy at 298.15 K (Hartree): -439.149466
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -1770.104370087
Atomization energy at 298.15 K (kcal/mol): -1781.068207335
Atomization enthalpy at 298.15 K (kcal/mol): -1791.144119348
Atomization free energy at 298.15 K (kcal/mol): -1647.3742773401