Molecule SMILES: CC12CN1CC2OC=O
Rotational constants A, B, C (GHz): 3.26336, 1.02167, 0.90716
Dipole moment mu (Debye): 2.5927
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1317.251
Zero-point vibrational energy (Hartree): 0.146237
Internal energy at 0 K (Hartree): -439.0639
Internal energy at 298.15 K (Hartree): -439.055102
Enthalpy at 298.15 K (Hartree): -439.054158
Free energy at 298.15 K (Hartree): -439.09836
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1736.814390128
Atomization energy at 298.15 K (kcal/mol): -1747.291280392
Atomization enthalpy at 298.15 K (kcal/mol): -1757.367192405
Atomization free energy at 298.15 K (kcal/mol): -1615.304802386