Molecule SMILES: C1OC1C12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.78629, 1.283, 1.19822
Dipole moment mu (Debye): 1.2973
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1092.6074
Zero-point vibrational energy (Hartree): 0.160437
Internal energy at 0 K (Hartree): -422.978264
Internal energy at 298.15 K (Hartree): -422.970859
Enthalpy at 298.15 K (Hartree): -422.969914
Free energy at 298.15 K (Hartree): -423.010516
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1831.6812007481
Atomization energy at 298.15 K (kcal/mol): -1843.9213913021
Atomization enthalpy at 298.15 K (kcal/mol): -1854.589671811
Atomization free energy at 298.15 K (kcal/mol): -1702.408699167