Molecule SMILES: C#CC12CC1C1CC1O2
Rotational constants A, B, C (GHz): 4.07244, 1.32992, 1.18789
Dipole moment mu (Debye): 1.7854
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1060.1669
Zero-point vibrational energy (Hartree): 0.135538
Internal energy at 0 K (Hartree): -384.617828
Internal energy at 298.15 K (Hartree): -384.610402
Enthalpy at 298.15 K (Hartree): -384.609458
Free energy at 298.15 K (Hartree): -384.649365
Heat capacity at 298.15 K (cal/mol K): 30.308
Atomization energy at 0 K (kcal/mol): -1742.522839501
Atomization energy at 298.15 K (kcal/mol): -1752.9733743871
Atomization enthalpy at 298.15 K (kcal/mol): -1762.456290395
Atomization free energy at 298.15 K (kcal/mol): -1626.4286544291