Molecule SMILES: CCC1C2CN1CC2=O
Rotational constants A, B, C (GHz): 3.651, 1.09736, 1.07169
Dipole moment mu (Debye): 2.2748
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1230.5943
Zero-point vibrational energy (Hartree): 0.172377
Internal energy at 0 K (Hartree): -403.132056
Internal energy at 298.15 K (Hartree): -403.123981
Enthalpy at 298.15 K (Hartree): -403.123037
Free energy at 298.15 K (Hartree): -403.164815
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -1915.916126381
Atomization energy at 298.15 K (kcal/mol): -1928.6244386491
Atomization enthalpy at 298.15 K (kcal/mol): -1939.886342672
Atomization free energy at 298.15 K (kcal/mol): -1780.22420773