Molecule SMILES: CC1CC2CC2(O1)C#C
Rotational constants A, B, C (GHz): 3.11974, 1.26521, 1.05665
Dipole moment mu (Debye): 1.7727
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1200.3284
Zero-point vibrational energy (Hartree): 0.158109
Internal energy at 0 K (Hartree): -385.851422
Internal energy at 298.15 K (Hartree): -385.842865
Enthalpy at 298.15 K (Hartree): -385.841921
Free energy at 298.15 K (Hartree): -385.884381
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1888.7625569331
Atomization energy at 298.15 K (kcal/mol): -1900.2804846281
Atomization enthalpy at 298.15 K (kcal/mol): -1910.949392646
Atomization free energy at 298.15 K (kcal/mol): -1760.1897278871