Molecule SMILES: CC1CC2(CC(O)C2)O1
Rotational constants A, B, C (GHz): 4.84433, 0.87244, 0.85799
Dipole moment mu (Debye): 2.798
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1437.908
Zero-point vibrational energy (Hartree): 0.181109
Internal energy at 0 K (Hartree): -424.204584
Internal energy at 298.15 K (Hartree): -424.195457
Enthalpy at 298.15 K (Hartree): -424.194513
Free energy at 298.15 K (Hartree): -424.238815
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -1973.3564177141
Atomization energy at 298.15 K (kcal/mol): -1986.2931432581
Atomization enthalpy at 298.15 K (kcal/mol): -1998.148043286
Atomization free energy at 298.15 K (kcal/mol): -1831.9547946721