Molecule SMILES: CN(C=O)C(=N)C1CC1
Rotational constants A, B, C (GHz): 3.71316, 1.0059, 0.8344
Dipole moment mu (Debye): 4.9301
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1375.0043
Zero-point vibrational energy (Hartree): 0.159086
Internal energy at 0 K (Hartree): -419.221905
Internal energy at 298.15 K (Hartree): -419.212499
Enthalpy at 298.15 K (Hartree): -419.211555
Free energy at 298.15 K (Hartree): -419.25714
Heat capacity at 298.15 K (cal/mol K): 33.796
Atomization energy at 0 K (kcal/mol): -1823.693011178
Atomization energy at 298.15 K (kcal/mol): -1834.676928714
Atomization enthalpy at 298.15 K (kcal/mol): -1845.345836732
Atomization free energy at 298.15 K (kcal/mol): -1695.932178778