Molecule SMILES: CC12C3CC1C3OC2=O
Rotational constants A, B, C (GHz): 2.88072, 1.94011, 1.35535
Dipole moment mu (Debye): 4.2008
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 941.0208
Zero-point vibrational energy (Hartree): 0.137255
Internal energy at 0 K (Hartree): -421.826669
Internal energy at 298.15 K (Hartree): -421.819658
Enthalpy at 298.15 K (Hartree): -421.818714
Free energy at 298.15 K (Hartree): -421.857909
Heat capacity at 298.15 K (cal/mol K): 28
Atomization energy at 0 K (kcal/mol): -1736.8965938071
Atomization energy at 298.15 K (kcal/mol): -1747.6069174191
Atomization enthalpy at 298.15 K (kcal/mol): -1757.089833427
Atomization free energy at 298.15 K (kcal/mol): -1620.3600148901