Molecule SMILES: COC1C2CC(C)C12C
Rotational constants A, B, C (GHz): 1.93599, 1.46543, 1.32152
Dipole moment mu (Debye): 1.1739
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1199.7017
Zero-point vibrational energy (Hartree): 0.204358
Internal energy at 0 K (Hartree): -388.258534
Internal energy at 298.15 K (Hartree): -388.248625
Enthalpy at 298.15 K (Hartree): -388.247681
Free energy at 298.15 K (Hartree): -388.292758
Heat capacity at 298.15 K (cal/mol K): 37.312
Atomization energy at 0 K (kcal/mol): -2143.543761113
Atomization energy at 298.15 K (kcal/mol): -2157.767507616
Atomization enthalpy at 298.15 K (kcal/mol): -2170.808399654
Atomization free energy at 298.15 K (kcal/mol): -1989.022807408