Molecule SMILES: CC1(CC#C)CC1CO
Rotational constants A, B, C (GHz): 4.41293, 0.76497, 0.72844
Dipole moment mu (Debye): 1.6139
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1600.8191
Zero-point vibrational energy (Hartree): 0.179411
Internal energy at 0 K (Hartree): -387.039415
Internal energy at 298.15 K (Hartree): -387.028894
Enthalpy at 298.15 K (Hartree): -387.027949
Free energy at 298.15 K (Hartree): -387.07507
Heat capacity at 298.15 K (cal/mol K): 38.657
Atomization energy at 0 K (kcal/mol): -2006.3872364561
Atomization energy at 298.15 K (kcal/mol): -2018.4498419631
Atomization enthalpy at 298.15 K (kcal/mol): -2030.304114482
Atomization free energy at 298.15 K (kcal/mol): -1866.1352099021