Molecule SMILES: OC12CN(CC1)C2C=O
Rotational constants A, B, C (GHz): 2.50525, 1.63565, 1.37551
Dipole moment mu (Debye): 3.3222
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 999.9138
Zero-point vibrational energy (Hartree): 0.147845
Internal energy at 0 K (Hartree): -439.05006
Internal energy at 298.15 K (Hartree): -439.041945
Enthalpy at 298.15 K (Hartree): -439.041001
Free energy at 298.15 K (Hartree): -439.082939
Heat capacity at 298.15 K (cal/mol K): 30.794
Atomization energy at 0 K (kcal/mol): -1728.129665568
Atomization energy at 298.15 K (kcal/mol): -1739.0351444791
Atomization enthalpy at 298.15 K (kcal/mol): -1749.111056492
Atomization free energy at 298.15 K (kcal/mol): -1605.6279860971