Molecule SMILES: CC1C2C1C1(C)CC2O1
Rotational constants A, B, C (GHz): 3.0443, 1.44287, 1.20988
Dipole moment mu (Debye): 1.543
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1130.5932
Zero-point vibrational energy (Hartree): 0.182871
Internal energy at 0 K (Hartree): -387.058198
Internal energy at 298.15 K (Hartree): -387.050155
Enthalpy at 298.15 K (Hartree): -387.049211
Free energy at 298.15 K (Hartree): -387.090136
Heat capacity at 298.15 K (cal/mol K): 32.845
Atomization energy at 0 K (kcal/mol): -2018.1737380031
Atomization energy at 298.15 K (kcal/mol): -2031.7913108121
Atomization enthalpy at 298.15 K (kcal/mol): -2043.64621084
Atomization free energy at 298.15 K (kcal/mol): -1875.589260496