Molecule SMILES: COC1(C)C2CC2C1C
Rotational constants A, B, C (GHz): 2.22903, 1.51165, 1.31059
Dipole moment mu (Debye): 1.115
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1156.1114
Zero-point vibrational energy (Hartree): 0.204184
Internal energy at 0 K (Hartree): -388.257676
Internal energy at 298.15 K (Hartree): -388.247973
Enthalpy at 298.15 K (Hartree): -388.247029
Free energy at 298.15 K (Hartree): -388.29141
Heat capacity at 298.15 K (cal/mol K): 37.477
Atomization energy at 0 K (kcal/mol): -2143.0053583911
Atomization energy at 298.15 K (kcal/mol): -2157.3583717481
Atomization enthalpy at 298.15 K (kcal/mol): -2170.399263786
Atomization free energy at 298.15 K (kcal/mol): -1988.176925276