Molecule SMILES: CCCC1CN1CC=O
Rotational constants A, B, C (GHz): 3.90488, 0.6236, 0.57325
Dipole moment mu (Debye): 3.1482
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1978.8887
Zero-point vibrational energy (Hartree): 0.191532
Internal energy at 0 K (Hartree): -404.327767
Internal energy at 298.15 K (Hartree): -404.317264
Enthalpy at 298.15 K (Hartree): -404.31632
Free energy at 298.15 K (Hartree): -404.364865
Heat capacity at 298.15 K (cal/mol K): 36.833
Atomization energy at 0 K (kcal/mol): -2038.383920366
Atomization energy at 298.15 K (kcal/mol): -2051.3457462701
Atomization enthalpy at 298.15 K (kcal/mol): -2063.793642303
Atomization free energy at 298.15 K (kcal/mol): -1892.0438014941