Molecule SMILES: COC1CC2(O)CC12C
Rotational constants A, B, C (GHz): 2.79718, 1.20637, 1.00761
Dipole moment mu (Debye): 1.1047
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1277.0295
Zero-point vibrational energy (Hartree): 0.180163
Internal energy at 0 K (Hartree): -424.189029
Internal energy at 298.15 K (Hartree): -424.179203
Enthalpy at 298.15 K (Hartree): -424.178259
Free energy at 298.15 K (Hartree): -424.223363
Heat capacity at 298.15 K (cal/mol K): 36.606
Atomization energy at 0 K (kcal/mol): -1963.5955152191
Atomization energy at 298.15 K (kcal/mol): -1976.093611972
Atomization enthalpy at 298.15 K (kcal/mol): -1987.9485120001
Atomization free energy at 298.15 K (kcal/mol): -1822.258525604