Molecule SMILES: O=CCCC1NC1C#C
Rotational constants A, B, C (GHz): 3.48412, 0.72148, 0.63423
Dipole moment mu (Debye): 3.1556
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1705.7599
Zero-point vibrational energy (Hartree): 0.145121
Internal energy at 0 K (Hartree): -401.894299
Internal energy at 298.15 K (Hartree): -401.884685
Enthalpy at 298.15 K (Hartree): -401.883741
Free energy at 298.15 K (Hartree): -401.930212
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1767.064088982
Atomization energy at 298.15 K (kcal/mol): -1777.029559411
Atomization enthalpy at 298.15 K (kcal/mol): -1787.105471424
Atomization free energy at 298.15 K (kcal/mol): -1646.7222954891