Molecule SMILES: CCCC1NC(C)C1=O
Rotational constants A, B, C (GHz): 3.06581, 0.82744, 0.73258
Dipole moment mu (Debye): 2.5594
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1669.1718
Zero-point vibrational energy (Hartree): 0.192428
Internal energy at 0 K (Hartree): -404.356899
Internal energy at 298.15 K (Hartree): -404.346579
Enthalpy at 298.15 K (Hartree): -404.345635
Free energy at 298.15 K (Hartree): -404.393077
Heat capacity at 298.15 K (cal/mol K): 37.057
Atomization energy at 0 K (kcal/mol): -2056.664512554
Atomization energy at 298.15 K (kcal/mol): -2069.7411726051
Atomization enthalpy at 298.15 K (kcal/mol): -2082.189068638
Atomization free energy at 298.15 K (kcal/mol): -1909.747085402