Molecule SMILES: CC1CC1(CC=O)C#C
Rotational constants A, B, C (GHz): 1.85858, 1.33001, 0.90451
Dipole moment mu (Debye): 2.6814
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1341.4015
Zero-point vibrational energy (Hartree): 0.155408
Internal energy at 0 K (Hartree): -385.855679
Internal energy at 298.15 K (Hartree): -385.845601
Enthalpy at 298.15 K (Hartree): -385.844657
Free energy at 298.15 K (Hartree): -385.891381
Heat capacity at 298.15 K (cal/mol K): 36.319
Atomization energy at 0 K (kcal/mol): -1891.4338627461
Atomization energy at 298.15 K (kcal/mol): -1901.9973492521
Atomization enthalpy at 298.15 K (kcal/mol): -1912.66625727
Atomization free energy at 298.15 K (kcal/mol): -1764.5822908871