Molecule SMILES: CC1CC2(C1)C(O)C2O
Rotational constants A, B, C (GHz): 3.1615, 1.00847, 0.9623
Dipole moment mu (Debye): 1.6174
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1353.6149
Zero-point vibrational energy (Hartree): 0.181156
Internal energy at 0 K (Hartree): -424.191076
Internal energy at 298.15 K (Hartree): -424.181622
Enthalpy at 298.15 K (Hartree): -424.180678
Free energy at 298.15 K (Hartree): -424.225334
Heat capacity at 298.15 K (cal/mol K): 36.121
Atomization energy at 0 K (kcal/mol): -1964.8800261421
Atomization energy at 298.15 K (kcal/mol): -1977.6115562431
Atomization enthalpy at 298.15 K (kcal/mol): -1989.466456271
Atomization free energy at 298.15 K (kcal/mol): -1823.495345843