Molecule SMILES: O=COC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.75188, 1.01271, 0.97124
Dipole moment mu (Debye): 4.3235
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1225.7717
Zero-point vibrational energy (Hartree): 0.136553
Internal energy at 0 K (Hartree): -421.796924
Internal energy at 298.15 K (Hartree): -421.789572
Enthalpy at 298.15 K (Hartree): -421.788627
Free energy at 298.15 K (Hartree): -421.82969
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1718.231338602
Atomization energy at 298.15 K (kcal/mol): -1728.727681645
Atomization enthalpy at 298.15 K (kcal/mol): -1738.209970144
Atomization free energy at 298.15 K (kcal/mol): -1602.6523384191