Molecule SMILES: COC1CC1(C)C(C)C
Rotational constants A, B, C (GHz): 2.56287, 1.06396, 0.951
Dipole moment mu (Debye): 1.0841
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1431.1961
Zero-point vibrational energy (Hartree): 0.225992
Internal energy at 0 K (Hartree): -389.477232
Internal energy at 298.15 K (Hartree): -389.466075
Enthalpy at 298.15 K (Hartree): -389.465131
Free energy at 298.15 K (Hartree): -389.51306
Heat capacity at 298.15 K (cal/mol K): 41.449
Atomization energy at 0 K (kcal/mol): -2280.4361044811
Atomization energy at 298.15 K (kcal/mol): -2295.65382524
Atomization enthalpy at 298.15 K (kcal/mol): -2309.880709288
Atomization free energy at 298.15 K (kcal/mol): -2113.5507134401