Molecule SMILES: CCCC1(C)CN1C=O
Rotational constants A, B, C (GHz): 3.07009, 0.83953, 0.79486
Dipole moment mu (Debye): 3.748
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1581.3076
Zero-point vibrational energy (Hartree): 0.192102
Internal energy at 0 K (Hartree): -404.357606
Internal energy at 298.15 K (Hartree): -404.347232
Enthalpy at 298.15 K (Hartree): -404.346288
Free energy at 298.15 K (Hartree): -404.393376
Heat capacity at 298.15 K (cal/mol K): 37.421
Atomization energy at 0 K (kcal/mol): -2057.108161417
Atomization energy at 298.15 K (kcal/mol): -2070.1509359821
Atomization enthalpy at 298.15 K (kcal/mol): -2082.598832015
Atomization free energy at 298.15 K (kcal/mol): -1909.9347105931