Molecule SMILES: CC1(NCC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.49024, 1.37999, 1.29613
Dipole moment mu (Debye): 2.4721
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1087.5101
Zero-point vibrational energy (Hartree): 0.145883
Internal energy at 0 K (Hartree): -439.053654
Internal energy at 298.15 K (Hartree): -439.044707
Enthalpy at 298.15 K (Hartree): -439.043762
Free energy at 298.15 K (Hartree): -439.087764
Heat capacity at 298.15 K (cal/mol K): 32.532
Atomization energy at 0 K (kcal/mol): -1730.384932914
Atomization energy at 298.15 K (kcal/mol): -1740.7683243371
Atomization enthalpy at 298.15 K (kcal/mol): -1750.843608841
Atomization free energy at 298.15 K (kcal/mol): -1608.655717022