Molecule SMILES: CC(CC#C)C1OC1C
Rotational constants A, B, C (GHz): 2.9618, 0.89777, 0.76737
Dipole moment mu (Debye): 1.4827
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1539.0748
Zero-point vibrational energy (Hartree): 0.179037
Internal energy at 0 K (Hartree): -387.045736
Internal energy at 298.15 K (Hartree): -387.03528
Enthalpy at 298.15 K (Hartree): -387.034335
Free energy at 298.15 K (Hartree): -387.081701
Heat capacity at 298.15 K (cal/mol K): 38.039
Atomization energy at 0 K (kcal/mol): -2010.353720845
Atomization energy at 298.15 K (kcal/mol): -2022.4571144371
Atomization enthalpy at 298.15 K (kcal/mol): -2034.311386956
Atomization free energy at 298.15 K (kcal/mol): -1870.2962220811