Molecule SMILES: CC1=CNCCCC1=O
Rotational constants A, B, C (GHz): 2.42875, 1.51404, 0.97315
Dipole moment mu (Debye): 5.4608
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1227.8639
Zero-point vibrational energy (Hartree): 0.172835
Internal energy at 0 K (Hartree): -403.187971
Internal energy at 298.15 K (Hartree): -403.179097
Enthalpy at 298.15 K (Hartree): -403.178153
Free energy at 298.15 K (Hartree): -403.221648
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1951.003292116
Atomization energy at 298.15 K (kcal/mol): -1963.2102246931
Atomization enthalpy at 298.15 K (kcal/mol): -1974.472128716
Atomization free energy at 298.15 K (kcal/mol): -1815.8874267271