Molecule SMILES: COCC1C2CC1(C)O2
Rotational constants A, B, C (GHz): 3.13911, 1.05097, 0.91832
Dipole moment mu (Debye): 2.5917
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1367.3999
Zero-point vibrational energy (Hartree): 0.180578
Internal energy at 0 K (Hartree): -424.14874
Internal energy at 298.15 K (Hartree): -424.139343
Enthalpy at 298.15 K (Hartree): -424.138399
Free energy at 298.15 K (Hartree): -424.183445
Heat capacity at 298.15 K (cal/mol K): 34.686
Atomization energy at 0 K (kcal/mol): -1938.313805118
Atomization energy at 298.15 K (kcal/mol): -1951.081103232
Atomization enthalpy at 298.15 K (kcal/mol): -1962.93600326
Atomization free energy at 298.15 K (kcal/mol): -1797.2096213421