Molecule SMILES: O=CC1=CCCC1C#C
Rotational constants A, B, C (GHz): 2.01613, 1.64805, 1.05639
Dipole moment mu (Debye): 3.6472
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1156.7541
Zero-point vibrational energy (Hartree): 0.135079
Internal energy at 0 K (Hartree): -384.683131
Internal energy at 298.15 K (Hartree): -384.674582
Enthalpy at 298.15 K (Hartree): -384.673638
Free energy at 298.15 K (Hartree): -384.716675
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1783.5010597281
Atomization energy at 298.15 K (kcal/mol): -1793.246902007
Atomization enthalpy at 298.15 K (kcal/mol): -1802.729818015
Atomization free energy at 298.15 K (kcal/mol): -1668.6662852191