Molecule SMILES: CN=C(C1CC1)NC=O
Rotational constants A, B, C (GHz): 2.37045, 1.33384, 0.9198
Dipole moment mu (Debye): 1.6392
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1289.6331
Zero-point vibrational energy (Hartree): 0.159213
Internal energy at 0 K (Hartree): -419.216641
Internal energy at 298.15 K (Hartree): -419.207218
Enthalpy at 298.15 K (Hartree): -419.206273
Free energy at 298.15 K (Hartree): -419.25183
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1820.389803802
Atomization energy at 298.15 K (kcal/mol): -1831.363053685
Atomization enthalpy at 298.15 K (kcal/mol): -1842.031334194
Atomization free energy at 298.15 K (kcal/mol): -1692.600105988