Molecule SMILES: CCCC12CN1CC2=O
Rotational constants A, B, C (GHz): 3.02319, 1.06796, 0.87448
Dipole moment mu (Debye): 2.0089
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1391.049
Zero-point vibrational energy (Hartree): 0.170009
Internal energy at 0 K (Hartree): -403.131164
Internal energy at 298.15 K (Hartree): -403.122045
Enthalpy at 298.15 K (Hartree): -403.121101
Free energy at 298.15 K (Hartree): -403.165693
Heat capacity at 298.15 K (cal/mol K): 33.643
Atomization energy at 0 K (kcal/mol): -1915.3563883531
Atomization energy at 298.15 K (kcal/mol): -1927.4095812251
Atomization enthalpy at 298.15 K (kcal/mol): -1938.671485248
Atomization free energy at 298.15 K (kcal/mol): -1780.775160632