Molecule SMILES: CC12CC1C(C)(O2)C#C
Rotational constants A, B, C (GHz): 2.62582, 1.46917, 1.15048
Dipole moment mu (Debye): 1.56
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1141.7192
Zero-point vibrational energy (Hartree): 0.155821
Internal energy at 0 K (Hartree): -385.823503
Internal energy at 298.15 K (Hartree): -385.8143
Enthalpy at 298.15 K (Hartree): -385.813356
Free energy at 298.15 K (Hartree): -385.85675
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -1871.2431331621
Atomization energy at 298.15 K (kcal/mol): -1882.3556900431
Atomization enthalpy at 298.15 K (kcal/mol): -1893.024598061
Atomization free energy at 298.15 K (kcal/mol): -1742.8510267081