Molecule SMILES: O=COC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.55426, 1.06599, 1.02063
Dipole moment mu (Debye): 4.0157
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1185.4594
Zero-point vibrational energy (Hartree): 0.13599
Internal energy at 0 K (Hartree): -421.790626
Internal energy at 298.15 K (Hartree): -421.783207
Enthalpy at 298.15 K (Hartree): -421.782263
Free energy at 298.15 K (Hartree): -421.822995
Heat capacity at 298.15 K (cal/mol K): 28.465
Atomization energy at 0 K (kcal/mol): -1714.27928692
Atomization energy at 298.15 K (kcal/mol): -1724.73358686
Atomization enthalpy at 298.15 K (kcal/mol): -1734.216502868
Atomization free energy at 298.15 K (kcal/mol): -1598.451165664