Molecule SMILES: CC12OC3CC1C3C2O
Rotational constants A, B, C (GHz): 2.54138, 1.92269, 1.5243
Dipole moment mu (Debye): 1.8939
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 948.9507
Zero-point vibrational energy (Hartree): 0.160407
Internal energy at 0 K (Hartree): -422.9933
Internal energy at 298.15 K (Hartree): -422.985983
Enthalpy at 298.15 K (Hartree): -422.985039
Free energy at 298.15 K (Hartree): -423.024534
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1841.116426072
Atomization energy at 298.15 K (kcal/mol): -1853.4118374181
Atomization enthalpy at 298.15 K (kcal/mol): -1864.080745436
Atomization free energy at 298.15 K (kcal/mol): -1711.2051203291