Molecule SMILES: CC#CC12CC(O1)C2C
Rotational constants A, B, C (GHz): 3.12065, 1.00792, 0.87041
Dipole moment mu (Debye): 1.9515
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1421.0672
Zero-point vibrational energy (Hartree): 0.157125
Internal energy at 0 K (Hartree): -385.804162
Internal energy at 298.15 K (Hartree): -385.794874
Enthalpy at 298.15 K (Hartree): -385.79393
Free energy at 298.15 K (Hartree): -385.839913
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1859.1064815931
Atomization energy at 298.15 K (kcal/mol): -1870.1657002091
Atomization enthalpy at 298.15 K (kcal/mol): -1880.834608227
Atomization free energy at 298.15 K (kcal/mol): -1732.2856576751