Molecule SMILES: OC12C3CC1C(=O)C2C3
Rotational constants A, B, C (GHz): 2.5071, 1.66863, 1.57237
Dipole moment mu (Debye): 2.0187
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 945.0044
Zero-point vibrational energy (Hartree): 0.136258
Internal energy at 0 K (Hartree): -421.798442
Internal energy at 298.15 K (Hartree): -421.791096
Enthalpy at 298.15 K (Hartree): -421.790152
Free energy at 298.15 K (Hartree): -421.829969
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1719.1838972641
Atomization energy at 298.15 K (kcal/mol): -1729.6840053611
Atomization enthalpy at 298.15 K (kcal/mol): -1739.166921369
Atomization free energy at 298.15 K (kcal/mol): -1602.8274134301