Molecule SMILES: OC12C3CC1C(C3)C2=O
Rotational constants A, B, C (GHz): 2.62141, 1.9857, 1.47815
Dipole moment mu (Debye): 2.2442
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 913.8564
Zero-point vibrational energy (Hartree): 0.137602
Internal energy at 0 K (Hartree): -421.808776
Internal energy at 298.15 K (Hartree): -421.801818
Enthalpy at 298.15 K (Hartree): -421.800874
Free energy at 298.15 K (Hartree): -421.839837
Heat capacity at 298.15 K (cal/mol K): 28.382
Atomization energy at 0 K (kcal/mol): -1725.6685752701
Atomization energy at 298.15 K (kcal/mol): -1736.4121568591
Atomization enthalpy at 298.15 K (kcal/mol): -1745.895072867
Atomization free energy at 298.15 K (kcal/mol): -1609.0196722421