Molecule SMILES: COC1CC1C1(C)CC1
Rotational constants A, B, C (GHz): 2.93271, 1.14048, 0.94431
Dipole moment mu (Debye): 1.2571
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1363.7555
Zero-point vibrational energy (Hartree): 0.204242
Internal energy at 0 K (Hartree): -388.251568
Internal energy at 298.15 K (Hartree): -388.241639
Enthalpy at 298.15 K (Hartree): -388.240695
Free energy at 298.15 K (Hartree): -388.286482
Heat capacity at 298.15 K (cal/mol K): 37.453
Atomization energy at 0 K (kcal/mol): -2139.1725334191
Atomization energy at 298.15 K (kcal/mol): -2153.3837297421
Atomization enthalpy at 298.15 K (kcal/mol): -2166.42462178
Atomization free energy at 298.15 K (kcal/mol): -1985.084560924