Molecule SMILES: CC12C3OC1C3C2C=O
Rotational constants A, B, C (GHz): 3.31229, 1.30286, 1.09355
Dipole moment mu (Debye): 1.3316
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1107.4811
Zero-point vibrational energy (Hartree): 0.133994
Internal energy at 0 K (Hartree): -421.74167
Internal energy at 298.15 K (Hartree): -421.733828
Enthalpy at 298.15 K (Hartree): -421.732884
Free energy at 298.15 K (Hartree): -421.774213
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1683.5589563161
Atomization energy at 298.15 K (kcal/mol): -1693.7478199491
Atomization enthalpy at 298.15 K (kcal/mol): -1703.230735957
Atomization free energy at 298.15 K (kcal/mol): -1567.840021626