Molecule SMILES: CC1C(O)C2(C)OC12C
Rotational constants A, B, C (GHz): 2.03216, 1.80342, 1.15081
Dipole moment mu (Debye): 2.1887
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1156.0985
Zero-point vibrational energy (Hartree): 0.179742
Internal energy at 0 K (Hartree): -424.21098
Internal energy at 298.15 K (Hartree): -424.201064
Enthalpy at 298.15 K (Hartree): -424.200119
Free energy at 298.15 K (Hartree): -424.245055
Heat capacity at 298.15 K (cal/mol K): 37.281
Atomization energy at 0 K (kcal/mol): -1977.3699652781
Atomization energy at 298.15 K (kcal/mol): -1989.811586221
Atomization enthalpy at 298.15 K (kcal/mol): -2001.66585874
Atomization free energy at 298.15 K (kcal/mol): -1835.870450832