Molecule SMILES: OC1C=C(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.45627, 1.20357, 0.99344
Dipole moment mu (Debye): 1.0378
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1188.7159
Zero-point vibrational energy (Hartree): 0.135483
Internal energy at 0 K (Hartree): -384.64954
Internal energy at 298.15 K (Hartree): -384.641354
Enthalpy at 298.15 K (Hartree): -384.640409
Free energy at 298.15 K (Hartree): -384.682109
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1762.4224049091
Atomization energy at 298.15 K (kcal/mol): -1772.396032955
Atomization enthalpy at 298.15 K (kcal/mol): -1781.878321454
Atomization free energy at 298.15 K (kcal/mol): -1646.975809125