Molecule SMILES: CC12COC1C2NC=O
Rotational constants A, B, C (GHz): 2.75849, 1.2331, 1.00095
Dipole moment mu (Debye): 2.5843
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1217.7858
Zero-point vibrational energy (Hartree): 0.14695
Internal energy at 0 K (Hartree): -439.065314
Internal energy at 298.15 K (Hartree): -439.056575
Enthalpy at 298.15 K (Hartree): -439.05563
Free energy at 298.15 K (Hartree): -439.099526
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1737.7016878541
Atomization energy at 298.15 K (kcal/mol): -1748.215601149
Atomization enthalpy at 298.15 K (kcal/mol): -1758.290885653
Atomization free energy at 298.15 K (kcal/mol): -1616.0364778801