Molecule SMILES: COC1(C)CC1C1CC1
Rotational constants A, B, C (GHz): 2.89336, 0.98547, 0.9123
Dipole moment mu (Debye): 1.0896
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1454.753
Zero-point vibrational energy (Hartree): 0.203668
Internal energy at 0 K (Hartree): -388.255547
Internal energy at 298.15 K (Hartree): -388.245385
Enthalpy at 298.15 K (Hartree): -388.244441
Free energy at 298.15 K (Hartree): -388.290845
Heat capacity at 298.15 K (cal/mol K): 37.888
Atomization energy at 0 K (kcal/mol): -2141.66939173
Atomization energy at 298.15 K (kcal/mol): -2155.734378456
Atomization enthalpy at 298.15 K (kcal/mol): -2168.775270494
Atomization free energy at 298.15 K (kcal/mol): -1987.8223826911