Molecule SMILES: CC1C2OCC(CO)C12
Rotational constants A, B, C (GHz): 2.63342, 1.25524, 1.09902
Dipole moment mu (Debye): 2.4339
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1209.0506
Zero-point vibrational energy (Hartree): 0.183021
Internal energy at 0 K (Hartree): -424.203865
Internal energy at 298.15 K (Hartree): -424.194764
Enthalpy at 298.15 K (Hartree): -424.19382
Free energy at 298.15 K (Hartree): -424.237734
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1972.9052387431
Atomization energy at 298.15 K (kcal/mol): -1985.8582795211
Atomization enthalpy at 298.15 K (kcal/mol): -1997.713179549
Atomization free energy at 298.15 K (kcal/mol): -1831.276457443