Molecule SMILES: CC1(O)C2CC1C2(C)O
Rotational constants A, B, C (GHz): 2.79937, 1.54786, 1.15108
Dipole moment mu (Debye): 1.9255
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1122.2247
Zero-point vibrational energy (Hartree): 0.180337
Internal energy at 0 K (Hartree): -424.166828
Internal energy at 298.15 K (Hartree): -424.15751
Enthalpy at 298.15 K (Hartree): -424.156565
Free energy at 298.15 K (Hartree): -424.199835
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -1949.6641879101
Atomization energy at 298.15 K (kcal/mol): -1962.481059235
Atomization enthalpy at 298.15 K (kcal/mol): -1974.335331754
Atomization free energy at 298.15 K (kcal/mol): -1807.4944938521