Molecule SMILES: CC1(CCO)C2CCC12
Rotational constants A, B, C (GHz): 3.81211, 0.86516, 0.83077
Dipole moment mu (Debye): 1.2669
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1503.8005
Zero-point vibrational energy (Hartree): 0.205355
Internal energy at 0 K (Hartree): -388.256633
Internal energy at 298.15 K (Hartree): -388.246948
Enthalpy at 298.15 K (Hartree): -388.246004
Free energy at 298.15 K (Hartree): -388.291111
Heat capacity at 298.15 K (cal/mol K): 36.84
Atomization energy at 0 K (kcal/mol): -2142.3508665041
Atomization energy at 298.15 K (kcal/mol): -2156.715175023
Atomization enthalpy at 298.15 K (kcal/mol): -2169.756067061
Atomization free energy at 298.15 K (kcal/mol): -1987.989300085