Molecule SMILES: CC1(C=O)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.54073, 1.41378, 1.25864
Dipole moment mu (Debye): 2.9469
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1031.8255
Zero-point vibrational energy (Hartree): 0.147632
Internal energy at 0 K (Hartree): -401.898765
Internal energy at 298.15 K (Hartree): -401.890992
Enthalpy at 298.15 K (Hartree): -401.890048
Free energy at 298.15 K (Hartree): -401.930971
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1769.8665441761
Atomization energy at 298.15 K (kcal/mol): -1780.987258674
Atomization enthalpy at 298.15 K (kcal/mol): -1791.063170687
Atomization free energy at 298.15 K (kcal/mol): -1647.19857482