Molecule SMILES: O=CCC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.25256, 1.01735, 0.99881
Dipole moment mu (Debye): 2.659
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1210.9837
Zero-point vibrational energy (Hartree): 0.134799
Internal energy at 0 K (Hartree): -421.760424
Internal energy at 298.15 K (Hartree): -421.752735
Enthalpy at 298.15 K (Hartree): -421.751791
Free energy at 298.15 K (Hartree): -421.7936
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1695.3272601021
Atomization energy at 298.15 K (kcal/mol): -1705.6121326121
Atomization enthalpy at 298.15 K (kcal/mol): -1715.09504862
Atomization free energy at 298.15 K (kcal/mol): -1580.0055386091