Molecule SMILES: O=CCCC#CC1CN1
Rotational constants A, B, C (GHz): 6.61611, 0.47144, 0.45817
Dipole moment mu (Debye): 1.1343
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 2305.7985
Zero-point vibrational energy (Hartree): 0.145831
Internal energy at 0 K (Hartree): -401.899471
Internal energy at 298.15 K (Hartree): -401.889557
Enthalpy at 298.15 K (Hartree): -401.888612
Free energy at 298.15 K (Hartree): -401.937457
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1770.3095655301
Atomization energy at 298.15 K (kcal/mol): -1780.0867832591
Atomization enthalpy at 298.15 K (kcal/mol): -1790.162067763
Atomization free energy at 298.15 K (kcal/mol): -1651.2685981941