Molecule SMILES: CC1(C)C(O)C2OCC12
Rotational constants A, B, C (GHz): 2.29656, 1.62468, 1.38941
Dipole moment mu (Debye): 2.4245
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1066.9481
Zero-point vibrational energy (Hartree): 0.182148
Internal energy at 0 K (Hartree): -424.195139
Internal energy at 298.15 K (Hartree): -424.186386
Enthalpy at 298.15 K (Hartree): -424.185442
Free energy at 298.15 K (Hartree): -424.228137
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1967.4295952091
Atomization energy at 298.15 K (kcal/mol): -1980.6010091191
Atomization enthalpy at 298.15 K (kcal/mol): -1992.4559091471
Atomization free energy at 298.15 K (kcal/mol): -1825.25425357