Molecule SMILES: O=COC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.31391, 1.04566, 0.97604
Dipole moment mu (Debye): 3.8712
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1221.8907
Zero-point vibrational energy (Hartree): 0.134799
Internal energy at 0 K (Hartree): -421.767596
Internal energy at 298.15 K (Hartree): -421.759809
Enthalpy at 298.15 K (Hartree): -421.758865
Free energy at 298.15 K (Hartree): -421.80039
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1699.8277546501
Atomization energy at 298.15 K (kcal/mol): -1710.051131278
Atomization enthalpy at 298.15 K (kcal/mol): -1719.534047286
Atomization free energy at 298.15 K (kcal/mol): -1584.266324719