Molecule SMILES: COC1C2CC2C1(C)C
Rotational constants A, B, C (GHz): 2.07123, 1.57226, 1.219
Dipole moment mu (Debye): 1.0139
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1187.8884
Zero-point vibrational energy (Hartree): 0.20404
Internal energy at 0 K (Hartree): -388.258404
Internal energy at 298.15 K (Hartree): -388.248597
Enthalpy at 298.15 K (Hartree): -388.247653
Free energy at 298.15 K (Hartree): -388.292466
Heat capacity at 298.15 K (cal/mol K): 37.434
Atomization energy at 0 K (kcal/mol): -2143.462184943
Atomization energy at 298.15 K (kcal/mol): -2157.7499373641
Atomization enthalpy at 298.15 K (kcal/mol): -2170.790829402
Atomization free energy at 298.15 K (kcal/mol): -1988.8395747801