Molecule SMILES: COC1C2CC2C1(C)O
Rotational constants A, B, C (GHz): 2.10956, 1.58607, 1.22529
Dipole moment mu (Debye): 1.1467
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1145.3342
Zero-point vibrational energy (Hartree): 0.180312
Internal energy at 0 K (Hartree): -424.185844
Internal energy at 298.15 K (Hartree): -424.176237
Enthalpy at 298.15 K (Hartree): -424.175293
Free energy at 298.15 K (Hartree): -424.21982
Heat capacity at 298.15 K (cal/mol K): 36.352
Atomization energy at 0 K (kcal/mol): -1961.596899054
Atomization energy at 298.15 K (kcal/mol): -1974.2324202781
Atomization enthalpy at 298.15 K (kcal/mol): -1986.087320306
Atomization free energy at 298.15 K (kcal/mol): -1820.0352612171