Molecule SMILES: CC12CC1(O)CC2
Rotational constants A, B, C (GHz): 3.41345, 2.89401, 2.14953
Dipole moment mu (Debye): 1.0365
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 701.3287
Zero-point vibrational energy (Hartree): 0.147743
Internal energy at 0 K (Hartree): -309.692993
Internal energy at 298.15 K (Hartree): -309.68579
Enthalpy at 298.15 K (Hartree): -309.684845
Free energy at 298.15 K (Hartree): -309.723541
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1597.043035468
Atomization energy at 298.15 K (kcal/mol): -1607.632249843
Atomization enthalpy at 298.15 K (kcal/mol): -1617.11579336
Atomization free energy at 298.15 K (kcal/mol): -1485.2115190331