Molecule SMILES: CCCC1NC1CC=O
Rotational constants A, B, C (GHz): 4.27362, 0.59814, 0.56399
Dipole moment mu (Debye): 3.2642
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 2014.6148
Zero-point vibrational energy (Hartree): 0.192344
Internal energy at 0 K (Hartree): -404.338704
Internal energy at 298.15 K (Hartree): -404.328193
Enthalpy at 298.15 K (Hartree): -404.327249
Free energy at 298.15 K (Hartree): -404.376125
Heat capacity at 298.15 K (cal/mol K): 36.807
Atomization energy at 0 K (kcal/mol): -2045.246986299
Atomization energy at 298.15 K (kcal/mol): -2058.2037921311
Atomization enthalpy at 298.15 K (kcal/mol): -2070.651688164
Atomization free energy at 298.15 K (kcal/mol): -1899.109552834