Molecule SMILES: CCCC1CN(C)C1=O
Rotational constants A, B, C (GHz): 3.51188, 0.84929, 0.74494
Dipole moment mu (Debye): 3.3411
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1630.0208
Zero-point vibrational energy (Hartree): 0.193447
Internal energy at 0 K (Hartree): -404.383842
Internal energy at 298.15 K (Hartree): -404.373502
Enthalpy at 298.15 K (Hartree): -404.372558
Free energy at 298.15 K (Hartree): -404.419894
Heat capacity at 298.15 K (cal/mol K): 36.392
Atomization energy at 0 K (kcal/mol): -2073.5714875411
Atomization energy at 298.15 K (kcal/mol): -2086.635597412
Atomization enthalpy at 298.15 K (kcal/mol): -2099.083493445
Atomization free energy at 298.15 K (kcal/mol): -1926.5749942551