Molecule SMILES: CC1C2OC2C1C(C)=O
Rotational constants A, B, C (GHz): 2.50782, 1.5102, 1.15148
Dipole moment mu (Debye): 4.0401
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1124.151
Zero-point vibrational energy (Hartree): 0.156678
Internal energy at 0 K (Hartree): -423.004724
Internal energy at 298.15 K (Hartree): -422.995549
Enthalpy at 298.15 K (Hartree): -422.994605
Free energy at 298.15 K (Hartree): -423.039721
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -1848.2850888881
Atomization energy at 298.15 K (kcal/mol): -1859.414588512
Atomization enthalpy at 298.15 K (kcal/mol): -1870.08349653
Atomization free energy at 298.15 K (kcal/mol): -1720.735099512