Molecule SMILES: CC1C2C(O)COC12C
Rotational constants A, B, C (GHz): 2.35635, 1.59533, 1.27871
Dipole moment mu (Debye): 1.7614
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1105.8409
Zero-point vibrational energy (Hartree): 0.181455
Internal energy at 0 K (Hartree): -424.215349
Internal energy at 298.15 K (Hartree): -424.205986
Enthalpy at 298.15 K (Hartree): -424.205042
Free energy at 298.15 K (Hartree): -424.24908
Heat capacity at 298.15 K (cal/mol K): 35.513
Atomization energy at 0 K (kcal/mol): -1980.1115520991
Atomization energy at 298.15 K (kcal/mol): -1992.900185519
Atomization enthalpy at 298.15 K (kcal/mol): -2004.755085547
Atomization free energy at 298.15 K (kcal/mol): -1838.396174557