Molecule SMILES: COC1C2C(O)CC12C
Rotational constants A, B, C (GHz): 2.19437, 1.57036, 1.09544
Dipole moment mu (Debye): 2.0401
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1194.5
Zero-point vibrational energy (Hartree): 0.181466
Internal energy at 0 K (Hartree): -424.188801
Internal energy at 298.15 K (Hartree): -424.179423
Enthalpy at 298.15 K (Hartree): -424.178479
Free energy at 298.15 K (Hartree): -424.222619
Heat capacity at 298.15 K (cal/mol K): 35.555
Atomization energy at 0 K (kcal/mol): -1963.4524431671
Atomization energy at 298.15 K (kcal/mol): -1976.231663952
Atomization enthalpy at 298.15 K (kcal/mol): -1988.08656398
Atomization free energy at 298.15 K (kcal/mol): -1821.7916589081