Molecule SMILES: CC12CC(CCO)(C1)O2
Rotational constants A, B, C (GHz): 4.5672, 0.82902, 0.80363
Dipole moment mu (Debye): 1.8587
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1510.9559
Zero-point vibrational energy (Hartree): 0.180617
Internal energy at 0 K (Hartree): -424.167688
Internal energy at 298.15 K (Hartree): -424.1582
Enthalpy at 298.15 K (Hartree): -424.157256
Free energy at 298.15 K (Hartree): -424.202158
Heat capacity at 298.15 K (cal/mol K): 35.733
Atomization energy at 0 K (kcal/mol): -1950.2038456501
Atomization energy at 298.15 K (kcal/mol): -1962.9140404451
Atomization enthalpy at 298.15 K (kcal/mol): -1974.7689404731
Atomization free energy at 298.15 K (kcal/mol): -1808.9521972591