Molecule SMILES: CC1C(O)C2(C)COC12
Rotational constants A, B, C (GHz): 2.30242, 1.55605, 1.36487
Dipole moment mu (Debye): 1.3302
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1094.9663
Zero-point vibrational energy (Hartree): 0.181528
Internal energy at 0 K (Hartree): -424.195879
Internal energy at 298.15 K (Hartree): -424.186651
Enthalpy at 298.15 K (Hartree): -424.185707
Free energy at 298.15 K (Hartree): -424.229708
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -1967.8939518691
Atomization energy at 298.15 K (kcal/mol): -1980.767299004
Atomization enthalpy at 298.15 K (kcal/mol): -1992.622199032
Atomization free energy at 298.15 K (kcal/mol): -1826.240070209