Molecule SMILES: OC1C2C(CC12O)C=O
Rotational constants A, B, C (GHz): 2.79465, 1.15607, 0.95688
Dipole moment mu (Debye): 3.3049
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1227.5281
Zero-point vibrational energy (Hartree): 0.133579
Internal energy at 0 K (Hartree): -458.927391
Internal energy at 298.15 K (Hartree): -458.91852
Enthalpy at 298.15 K (Hartree): -458.917576
Free energy at 298.15 K (Hartree): -458.961199
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1663.4247025421
Atomization energy at 298.15 K (kcal/mol): -1672.9672319051
Atomization enthalpy at 298.15 K (kcal/mol): -1682.450147913
Atomization free energy at 298.15 K (kcal/mol): -1548.2435430651