Molecule SMILES: COCC1(CC1)C2CC2
Rotational constants A, B, C (GHz): 2.47312, 1.10041, 0.8764
Dipole moment mu (Debye): 1.0619
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1443.5152
Zero-point vibrational energy (Hartree): 0.20474
Internal energy at 0 K (Hartree): -388.248327
Internal energy at 298.15 K (Hartree): -388.238379
Enthalpy at 298.15 K (Hartree): -388.237435
Free energy at 298.15 K (Hartree): -388.284369
Heat capacity at 298.15 K (cal/mol K): 36.827
Atomization energy at 0 K (kcal/mol): -2137.1387767501
Atomization energy at 298.15 K (kcal/mol): -2151.3380504021
Atomization enthalpy at 298.15 K (kcal/mol): -2164.37894244
Atomization free energy at 298.15 K (kcal/mol): -1983.758634407