Molecule SMILES: OC1C2C3C(C=O)C2C13
Rotational constants A, B, C (GHz): 5.72436, 0.94433, 0.92148
Dipole moment mu (Debye): 3.8056
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1258.1134
Zero-point vibrational energy (Hartree): 0.135254
Internal energy at 0 K (Hartree): -421.749179
Internal energy at 298.15 K (Hartree): -421.74152
Enthalpy at 298.15 K (Hartree): -421.740576
Free energy at 298.15 K (Hartree): -421.781615
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1688.2709213971
Atomization energy at 298.15 K (kcal/mol): -1698.5746191771
Atomization enthalpy at 298.15 K (kcal/mol): -1708.057535185
Atomization free energy at 298.15 K (kcal/mol): -1572.4848432441