Molecule SMILES: CCC1C2COC1C2=O
Rotational constants A, B, C (GHz): 2.97839, 1.25808, 1.12001
Dipole moment mu (Debye): 2.8814
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1171.5061
Zero-point vibrational energy (Hartree): 0.159595
Internal energy at 0 K (Hartree): -423.013282
Internal energy at 298.15 K (Hartree): -423.00507
Enthalpy at 298.15 K (Hartree): -423.004126
Free energy at 298.15 K (Hartree): -423.046327
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1853.6553109101
Atomization energy at 298.15 K (kcal/mol): -1865.3891017011
Atomization enthalpy at 298.15 K (kcal/mol): -1876.058009719
Atomization free energy at 298.15 K (kcal/mol): -1724.8804239661