Molecule SMILES: CN1C=CCCC1=O
Rotational constants A, B, C (GHz): 3.17836, 2.1718, 1.34847
Dipole moment mu (Debye): 2.8777
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 909.0287
Zero-point vibrational energy (Hartree): 0.1438
Internal energy at 0 K (Hartree): -363.915232
Internal energy at 298.15 K (Hartree): -363.907628
Enthalpy at 298.15 K (Hartree): -363.906684
Free energy at 298.15 K (Hartree): -363.947256
Heat capacity at 298.15 K (cal/mol K): 28.12
Atomization energy at 0 K (kcal/mol): -1684.047785827
Atomization energy at 298.15 K (kcal/mol): -1694.385369093
Atomization enthalpy at 298.15 K (kcal/mol): -1703.86891261
Atomization free energy at 298.15 K (kcal/mol): -1570.392728238