Molecule SMILES: CC1OC2CN(C=O)C12
Rotational constants A, B, C (GHz): 3.0106, 1.30658, 1.06297
Dipole moment mu (Debye): 3.5498
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1151.0694
Zero-point vibrational energy (Hartree): 0.147406
Internal energy at 0 K (Hartree): -439.073045
Internal energy at 298.15 K (Hartree): -439.064746
Enthalpy at 298.15 K (Hartree): -439.063801
Free energy at 298.15 K (Hartree): -439.106717
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1742.552959933
Atomization energy at 298.15 K (kcal/mol): -1753.342977188
Atomization enthalpy at 298.15 K (kcal/mol): -1763.418261692
Atomization free energy at 298.15 K (kcal/mol): -1620.5488950991