Molecule SMILES: CC1C2(O)CCC12C=O
Rotational constants A, B, C (GHz): 2.13818, 1.3713, 1.25404
Dipole moment mu (Debye): 3.0569
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1145.8789
Zero-point vibrational energy (Hartree): 0.157718
Internal energy at 0 K (Hartree): -423.015023
Internal energy at 298.15 K (Hartree): -423.006013
Enthalpy at 298.15 K (Hartree): -423.005069
Free energy at 298.15 K (Hartree): -423.048436
Heat capacity at 298.15 K (cal/mol K): 34.04
Atomization energy at 0 K (kcal/mol): -1854.7478040791
Atomization energy at 298.15 K (kcal/mol): -1865.980842688
Atomization enthalpy at 298.15 K (kcal/mol): -1876.649750706
Atomization free energy at 298.15 K (kcal/mol): -1726.203840447