Molecule SMILES: COC1(C)CC2CC12C
Rotational constants A, B, C (GHz): 2.42943, 1.39891, 1.2591
Dipole moment mu (Debye): 1.0282
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1184.4423
Zero-point vibrational energy (Hartree): 0.203959
Internal energy at 0 K (Hartree): -388.262673
Internal energy at 298.15 K (Hartree): -388.252934
Enthalpy at 298.15 K (Hartree): -388.251989
Free energy at 298.15 K (Hartree): -388.296428
Heat capacity at 298.15 K (cal/mol K): 37.715
Atomization energy at 0 K (kcal/mol): -2146.1410208641
Atomization energy at 298.15 K (kcal/mol): -2160.4714438971
Atomization enthalpy at 298.15 K (kcal/mol): -2173.511708426
Atomization free energy at 298.15 K (kcal/mol): -1991.3257654381