Molecule SMILES: CC12CC1C1(CC1O)O2
Rotational constants A, B, C (GHz): 3.73883, 1.19146, 1.03932
Dipole moment mu (Debye): 1.8992
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1198.786
Zero-point vibrational energy (Hartree): 0.156932
Internal energy at 0 K (Hartree): -422.963631
Internal energy at 298.15 K (Hartree): -422.954871
Enthalpy at 298.15 K (Hartree): -422.953927
Free energy at 298.15 K (Hartree): -422.99671
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -1822.4988615511
Atomization energy at 298.15 K (kcal/mol): -1833.8887774101
Atomization enthalpy at 298.15 K (kcal/mol): -1844.5576854281
Atomization free energy at 298.15 K (kcal/mol): -1693.7453099131