Molecule SMILES: CC1(CC#C)CC(O)C1
Rotational constants A, B, C (GHz): 3.13099, 0.96251, 0.87892
Dipole moment mu (Debye): 1.3847
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1401.42
Zero-point vibrational energy (Hartree): 0.179919
Internal energy at 0 K (Hartree): -387.049193
Internal energy at 298.15 K (Hartree): -387.039339
Enthalpy at 298.15 K (Hartree): -387.038395
Free energy at 298.15 K (Hartree): -387.083628
Heat capacity at 298.15 K (cal/mol K): 37.803
Atomization energy at 0 K (kcal/mol): -2012.5230194581
Atomization energy at 298.15 K (kcal/mol): -2025.0041734681
Atomization enthalpy at 298.15 K (kcal/mol): -2036.859073496
Atomization free energy at 298.15 K (kcal/mol): -1871.505431924