Molecule SMILES: COC12CC1(C)CC2
Rotational constants A, B, C (GHz): 3.26064, 1.71574, 1.40794
Dipole moment mu (Debye): 0.7573
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0964
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 992.8107
Zero-point vibrational energy (Hartree): 0.175896
Internal energy at 0 K (Hartree): -348.971628
Internal energy at 298.15 K (Hartree): -348.963039
Enthalpy at 298.15 K (Hartree): -348.962095
Free energy at 298.15 K (Hartree): -349.004422
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1867.698334821
Atomization energy at 298.15 K (kcal/mol): -1880.084107463
Atomization enthalpy at 298.15 K (kcal/mol): -1891.346638995
Atomization free energy at 298.15 K (kcal/mol): -1734.778123423