Molecule SMILES: OC(C#C)C1CCC=C1
Rotational constants A, B, C (GHz): 2.96647, 1.18363, 0.91321
Dipole moment mu (Debye): 1.2202
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1285.8385
Zero-point vibrational energy (Hartree): 0.158558
Internal energy at 0 K (Hartree): -385.861625
Internal energy at 298.15 K (Hartree): -385.852558
Enthalpy at 298.15 K (Hartree): -385.851614
Free energy at 298.15 K (Hartree): -385.895778
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1895.1650312601
Atomization energy at 298.15 K (kcal/mol): -1906.3629293651
Atomization enthalpy at 298.15 K (kcal/mol): -1917.031837383
Atomization free energy at 298.15 K (kcal/mol): -1767.34144796