Molecule SMILES: OC1(C=O)C2CC1C2
Rotational constants A, B, C (GHz): 4.23214, 1.83066, 1.50462
Dipole moment mu (Debye): 2.355
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 845.8051
Zero-point vibrational energy (Hartree): 0.130808
Internal energy at 0 K (Hartree): -383.693861
Internal energy at 298.15 K (Hartree): -383.687128
Enthalpy at 298.15 K (Hartree): -383.686184
Free energy at 298.15 K (Hartree): -383.724611
Heat capacity at 298.15 K (cal/mol K): 26.698
Atomization energy at 0 K (kcal/mol): -1557.4064294831
Atomization energy at 298.15 K (kcal/mol): -1567.402020344
Atomization enthalpy at 298.15 K (kcal/mol): -1576.292567856
Atomization free energy at 298.15 K (kcal/mol): -1449.689489561