Molecule SMILES: CC1CC2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.16723, 1.65117, 1.43108
Dipole moment mu (Debye): 1.2372
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1058.9518
Zero-point vibrational energy (Hartree): 0.183036
Internal energy at 0 K (Hartree): -424.220056
Internal energy at 298.15 K (Hartree): -424.211334
Enthalpy at 298.15 K (Hartree): -424.21039
Free energy at 298.15 K (Hartree): -424.25254
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1983.0652369621
Atomization energy at 298.15 K (kcal/mol): -1996.2561036511
Atomization enthalpy at 298.15 K (kcal/mol): -2008.1110036791
Atomization free energy at 298.15 K (kcal/mol): -1840.5673556971