Molecule SMILES: CC1=CCCCNC1=O
Rotational constants A, B, C (GHz): 2.44993, 1.50697, 1.09736
Dipole moment mu (Debye): 3.6339
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1171.3357
Zero-point vibrational energy (Hartree): 0.172952
Internal energy at 0 K (Hartree): -403.200957
Internal energy at 298.15 K (Hartree): -403.192235
Enthalpy at 298.15 K (Hartree): -403.191291
Free energy at 298.15 K (Hartree): -403.234141
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1959.1521239901
Atomization energy at 298.15 K (kcal/mol): -1971.4544379351
Atomization enthalpy at 298.15 K (kcal/mol): -1982.716341958
Atomization free energy at 298.15 K (kcal/mol): -1823.7268966641