Molecule SMILES: CC12CC(CC1C#C)O2
Rotational constants A, B, C (GHz): 2.63808, 1.59106, 1.24409
Dipole moment mu (Debye): 1.1063
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1064.1267
Zero-point vibrational energy (Hartree): 0.158852
Internal energy at 0 K (Hartree): -385.847448
Internal energy at 298.15 K (Hartree): -385.839258
Enthalpy at 298.15 K (Hartree): -385.838314
Free energy at 298.15 K (Hartree): -385.879776
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1886.268836167
Atomization energy at 298.15 K (kcal/mol): -1898.0170596651
Atomization enthalpy at 298.15 K (kcal/mol): -1908.685967683
Atomization free energy at 298.15 K (kcal/mol): -1757.3000489421