Molecule SMILES: CC12CC(O)C1C2C#C
Rotational constants A, B, C (GHz): 2.21602, 1.62797, 1.15732
Dipole moment mu (Debye): 1.9845
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1125.2186
Zero-point vibrational energy (Hartree): 0.157823
Internal energy at 0 K (Hartree): -385.833077
Internal energy at 298.15 K (Hartree): -385.824214
Enthalpy at 298.15 K (Hartree): -385.823269
Free energy at 298.15 K (Hartree): -385.865965
Heat capacity at 298.15 K (cal/mol K): 34.761
Atomization energy at 0 K (kcal/mol): -1877.2509043281
Atomization energy at 298.15 K (kcal/mol): -1888.576814269
Atomization enthalpy at 298.15 K (kcal/mol): -1899.245094778
Atomization free energy at 298.15 K (kcal/mol): -1748.6335221431