Molecule SMILES: CC1COC2CC2(O)C1
Rotational constants A, B, C (GHz): 2.61093, 1.40077, 1.06477
Dipole moment mu (Debye): 1.6657
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1197.7734
Zero-point vibrational energy (Hartree): 0.182571
Internal energy at 0 K (Hartree): -424.212837
Internal energy at 298.15 K (Hartree): -424.204102
Enthalpy at 298.15 K (Hartree): -424.203158
Free energy at 298.15 K (Hartree): -424.245734
Heat capacity at 298.15 K (cal/mol K): 34.641
Atomization energy at 0 K (kcal/mol): -1978.5352494911
Atomization energy at 298.15 K (kcal/mol): -1991.717958563
Atomization enthalpy at 298.15 K (kcal/mol): -2003.572858591
Atomization free energy at 298.15 K (kcal/mol): -1836.2965294431