Molecule SMILES: OC1=C(O)N2CCC2=C1
Rotational constants A, B, C (GHz): 3.20155, 1.47981, 1.03864
Dipole moment mu (Debye): 3.2363
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1099.3124
Zero-point vibrational energy (Hartree): 0.125203
Internal energy at 0 K (Hartree): -437.870813
Internal energy at 298.15 K (Hartree): -437.862948
Enthalpy at 298.15 K (Hartree): -437.862004
Free energy at 298.15 K (Hartree): -437.902935
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1615.993179759
Atomization energy at 298.15 K (kcal/mol): -1625.2784304321
Atomization enthalpy at 298.15 K (kcal/mol): -1634.168350435
Atomization free energy at 298.15 K (kcal/mol): -1506.387437747