Molecule SMILES: N=CNC(=O)C1CO1
Rotational constants A, B, C (GHz): 7.00039, 1.0188, 0.94467
Dipole moment mu (Debye): 2.2315
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1181.0774
Zero-point vibrational energy (Hartree): 0.107169
Internal energy at 0 K (Hartree): -415.863441
Internal energy at 298.15 K (Hartree): -415.855671
Enthalpy at 298.15 K (Hartree): -415.854727
Free energy at 298.15 K (Hartree): -415.896491
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1366.611063015
Atomization energy at 298.15 K (kcal/mol): -1374.177566537
Atomization enthalpy at 298.15 K (kcal/mol): -1381.882122039
Atomization free energy at 298.15 K (kcal/mol): -1273.092141727