Molecule SMILES: CC1C2C3OC3C2C1=O
Rotational constants A, B, C (GHz): 2.48616, 1.84872, 1.46686
Dipole moment mu (Debye): 3.7747
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 949.4122
Zero-point vibrational energy (Hartree): 0.134989
Internal energy at 0 K (Hartree): -421.779846
Internal energy at 298.15 K (Hartree): -421.772258
Enthalpy at 298.15 K (Hartree): -421.771314
Free energy at 298.15 K (Hartree): -421.81182
Heat capacity at 298.15 K (cal/mol K): 29.395
Atomization energy at 0 K (kcal/mol): -1707.5147399001
Atomization energy at 298.15 K (kcal/mol): -1717.8629908191
Atomization enthalpy at 298.15 K (kcal/mol): -1727.3459068271
Atomization free energy at 298.15 K (kcal/mol): -1591.438752589