Molecule SMILES: CC(C=O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.04525, 1.27993, 1.13967
Dipole moment mu (Debye): 2.5382
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1220.2478
Zero-point vibrational energy (Hartree): 0.155558
Internal energy at 0 K (Hartree): -385.855446
Internal energy at 298.15 K (Hartree): -385.845462
Enthalpy at 298.15 K (Hartree): -385.844517
Free energy at 298.15 K (Hartree): -385.890865
Heat capacity at 298.15 K (cal/mol K): 36.295
Atomization energy at 0 K (kcal/mol): -1891.287653149
Atomization energy at 298.15 K (kcal/mol): -1901.910125501
Atomization enthalpy at 298.15 K (kcal/mol): -1912.57840601
Atomization free energy at 298.15 K (kcal/mol): -1764.258496243