Molecule SMILES: CCC12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.99291, 1.61933, 1.50283
Dipole moment mu (Debye): 1.8083
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 946.0883
Zero-point vibrational energy (Hartree): 0.178518
Internal energy at 0 K (Hartree): -348.98922
Internal energy at 298.15 K (Hartree): -348.981833
Enthalpy at 298.15 K (Hartree): -348.980889
Free energy at 298.15 K (Hartree): -349.020724
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1878.737473149
Atomization energy at 298.15 K (kcal/mol): -1891.8775116091
Atomization enthalpy at 298.15 K (kcal/mol): -1903.140043141
Atomization free energy at 298.15 K (kcal/mol): -1745.007775141