Molecule SMILES: CC12CC(O1)C2C#C
Rotational constants A, B, C (GHz): 3.58485, 1.84995, 1.52047
Dipole moment mu (Debye): 1.897
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 875.8919
Zero-point vibrational energy (Hartree): 0.128436
Internal energy at 0 K (Hartree): -346.506555
Internal energy at 298.15 K (Hartree): -346.499036
Enthalpy at 298.15 K (Hartree): -346.498092
Free energy at 298.15 K (Hartree): -346.537967
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1576.546081492
Atomization energy at 298.15 K (kcal/mol): -1586.049077788
Atomization enthalpy at 298.15 K (kcal/mol): -1594.9396253
Atomization free energy at 298.15 K (kcal/mol): -1469.5005762