Molecule SMILES: O=CC1C2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.14624, 1.56998, 1.06997
Dipole moment mu (Debye): 3.5043
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1136.7101
Zero-point vibrational energy (Hartree): 0.134724
Internal energy at 0 K (Hartree): -384.62996
Internal energy at 298.15 K (Hartree): -384.621658
Enthalpy at 298.15 K (Hartree): -384.620714
Free energy at 298.15 K (Hartree): -384.663138
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1750.135778689
Atomization energy at 298.15 K (kcal/mol): -1760.0366156911
Atomization enthalpy at 298.15 K (kcal/mol): -1769.519531699
Atomization free energy at 298.15 K (kcal/mol): -1635.0713358861