Molecule SMILES: CN=C(NCC=O)OC
Rotational constants A, B, C (GHz): 2.6374, 1.02724, 0.77738
Dipole moment mu (Debye): 2.4302
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1468.8366
Zero-point vibrational energy (Hartree): 0.156121
Internal energy at 0 K (Hartree): -456.349056
Internal energy at 298.15 K (Hartree): -456.33828
Enthalpy at 298.15 K (Hartree): -456.337335
Free energy at 298.15 K (Hartree): -456.385946
Heat capacity at 298.15 K (cal/mol K): 36.422
Atomization energy at 0 K (kcal/mol): -1766.8055552741
Atomization energy at 298.15 K (kcal/mol): -1776.929157971
Atomization enthalpy at 298.15 K (kcal/mol): -1787.59743848
Atomization free energy at 298.15 K (kcal/mol): -1639.827226597