Molecule SMILES: COC1(C)CC1C
Rotational constants A, B, C (GHz): 3.56216, 2.20307, 1.76903
Dipole moment mu (Debye): 1.0119
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 829.7377
Zero-point vibrational energy (Hartree): 0.16933
Internal energy at 0 K (Hartree): -310.902849
Internal energy at 298.15 K (Hartree): -310.894284
Enthalpy at 298.15 K (Hartree): -310.89334
Free energy at 298.15 K (Hartree): -310.935097
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1728.386944258
Atomization energy at 298.15 K (kcal/mol): -1739.898596863
Atomization enthalpy at 298.15 K (kcal/mol): -1750.568759899
Atomization free energy at 298.15 K (kcal/mol): -1604.251231351