Molecule SMILES: COCC1(C)C2CC1O2
Rotational constants A, B, C (GHz): 3.3502, 1.09566, 0.95782
Dipole moment mu (Debye): 2.6167
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1312.9481
Zero-point vibrational energy (Hartree): 0.180778
Internal energy at 0 K (Hartree): -424.138201
Internal energy at 298.15 K (Hartree): -424.129017
Enthalpy at 298.15 K (Hartree): -424.128072
Free energy at 298.15 K (Hartree): -424.172532
Heat capacity at 298.15 K (cal/mol K): 34.407
Atomization energy at 0 K (kcal/mol): -1931.7004877671
Atomization energy at 298.15 K (kcal/mol): -1944.6014452981
Atomization enthalpy at 298.15 K (kcal/mol): -1956.455717817
Atomization free energy at 298.15 K (kcal/mol): -1790.361615625