Molecule SMILES: CCOC12CC1C1CC21
Rotational constants A, B, C (GHz): 3.96003, 1.0092, 0.93584
Dipole moment mu (Debye): 0.8013
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1363.0795
Zero-point vibrational energy (Hartree): 0.181305
Internal energy at 0 K (Hartree): -387.00894
Internal energy at 298.15 K (Hartree): -387.000189
Enthalpy at 298.15 K (Hartree): -386.999245
Free energy at 298.15 K (Hartree): -387.042712
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -1987.263899681
Atomization energy at 298.15 K (kcal/mol): -2000.437196118
Atomization enthalpy at 298.15 K (kcal/mol): -2012.292096146
Atomization free energy at 298.15 K (kcal/mol): -1845.83027368