Molecule SMILES: c1c(oc(=O)[nH]1)C2CC2
Rotational constants A, B, C (GHz): 4.01623, 1.12118, 0.94172
Dipole moment mu (Debye): 4.5723
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1221.6414
Zero-point vibrational energy (Hartree): 0.125466
Internal energy at 0 K (Hartree): -437.931125
Internal energy at 298.15 K (Hartree): -437.923378
Enthalpy at 298.15 K (Hartree): -437.922434
Free energy at 298.15 K (Hartree): -437.963817
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1653.839502567
Atomization energy at 298.15 K (kcal/mol): -1663.1987993021
Atomization enthalpy at 298.15 K (kcal/mol): -1672.088719305
Atomization free energy at 298.15 K (kcal/mol): -1544.591440685