Molecule SMILES: O=CC1CC1CCC#C
Rotational constants A, B, C (GHz): 3.619, 0.6781, 0.60104
Dipole moment mu (Debye): 3.0317
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1802.8842
Zero-point vibrational energy (Hartree): 0.156685
Internal energy at 0 K (Hartree): -385.855886
Internal energy at 298.15 K (Hartree): -385.846161
Enthalpy at 298.15 K (Hartree): -385.845217
Free energy at 298.15 K (Hartree): -385.891521
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -1891.563757109
Atomization energy at 298.15 K (kcal/mol): -1902.3487542921
Atomization enthalpy at 298.15 K (kcal/mol): -1913.01766231
Atomization free energy at 298.15 K (kcal/mol): -1764.6701421471