Molecule SMILES: C1CC(=O)C=C1N2CC2
Rotational constants A, B, C (GHz): 4.17454, 1.02529, 0.86054
Dipole moment mu (Debye): 5.163
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1324.917
Zero-point vibrational energy (Hartree): 0.148573
Internal energy at 0 K (Hartree): -401.964631
Internal energy at 298.15 K (Hartree): -401.956537
Enthalpy at 298.15 K (Hartree): -401.955592
Free energy at 298.15 K (Hartree): -401.997889
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1811.1980519701
Atomization energy at 298.15 K (kcal/mol): -1822.1173360791
Atomization enthalpy at 298.15 K (kcal/mol): -1832.192620583
Atomization free energy at 298.15 K (kcal/mol): -1689.1902220821