Molecule SMILES: CC1(C)CC2C(O)C12O
Rotational constants A, B, C (GHz): 2.15999, 1.59247, 1.35746
Dipole moment mu (Debye): 1.2277
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1094.0484
Zero-point vibrational energy (Hartree): 0.180187
Internal energy at 0 K (Hartree): -424.194697
Internal energy at 298.15 K (Hartree): -424.185035
Enthalpy at 298.15 K (Hartree): -424.18409
Free energy at 298.15 K (Hartree): -424.228
Heat capacity at 298.15 K (cal/mol K): 37.687
Atomization energy at 0 K (kcal/mol): -1967.1522362311
Atomization energy at 298.15 K (kcal/mol): -1979.7532444601
Atomization enthalpy at 298.15 K (kcal/mol): -1991.6075169791
Atomization free energy at 298.15 K (kcal/mol): -1825.1682848371