Molecule SMILES: O=COC12CN(C1)CC2
Rotational constants A, B, C (GHz): 4.27576, 1.04899, 1.00847
Dipole moment mu (Debye): 3.023
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1208.6135
Zero-point vibrational energy (Hartree): 0.149
Internal energy at 0 K (Hartree): -439.06828
Internal energy at 298.15 K (Hartree): -439.060587
Enthalpy at 298.15 K (Hartree): -439.059643
Free energy at 298.15 K (Hartree): -439.101649
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1739.5628795481
Atomization energy at 298.15 K (kcal/mol): -1750.733167257
Atomization enthalpy at 298.15 K (kcal/mol): -1760.80907927
Atomization free energy at 298.15 K (kcal/mol): -1617.368679487