Molecule SMILES: CC(O)C1CC(C1)C#C
Rotational constants A, B, C (GHz): 4.45088, 0.80025, 0.72281
Dipole moment mu (Debye): 1.6307
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1588.0222
Zero-point vibrational energy (Hartree): 0.180388
Internal energy at 0 K (Hartree): -387.048128
Internal energy at 298.15 K (Hartree): -387.038169
Enthalpy at 298.15 K (Hartree): -387.037225
Free energy at 298.15 K (Hartree): -387.083076
Heat capacity at 298.15 K (cal/mol K): 37.418
Atomization energy at 0 K (kcal/mol): -2011.8547223731
Atomization energy at 298.15 K (kcal/mol): -2024.269987938
Atomization enthalpy at 298.15 K (kcal/mol): -2036.124887966
Atomization free energy at 298.15 K (kcal/mol): -1871.159046956