Molecule SMILES: CC1CC2(C)OCC12O
Rotational constants A, B, C (GHz): 2.24656, 1.51442, 1.39977
Dipole moment mu (Debye): 2.3538
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1102.2089
Zero-point vibrational energy (Hartree): 0.180021
Internal energy at 0 K (Hartree): -424.202688
Internal energy at 298.15 K (Hartree): -424.192971
Enthalpy at 298.15 K (Hartree): -424.192027
Free energy at 298.15 K (Hartree): -424.23716
Heat capacity at 298.15 K (cal/mol K): 36.324
Atomization energy at 0 K (kcal/mol): -1972.1666606501
Atomization energy at 298.15 K (kcal/mol): -1984.7331558841
Atomization enthalpy at 298.15 K (kcal/mol): -1996.588055912
Atomization free energy at 298.15 K (kcal/mol): -1830.9162672771