Molecule SMILES: CCN=C(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.52913, 1.17857, 0.91885
Dipole moment mu (Debye): 2.0408
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 1334.072
Zero-point vibrational energy (Hartree): 0.157303
Internal energy at 0 K (Hartree): -419.181338
Internal energy at 298.15 K (Hartree): -419.171699
Enthalpy at 298.15 K (Hartree): -419.170755
Free energy at 298.15 K (Hartree): -419.21646
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1798.236853575
Atomization energy at 298.15 K (kcal/mol): -1809.074561514
Atomization enthalpy at 298.15 K (kcal/mol): -1819.743469532
Atomization free energy at 298.15 K (kcal/mol): -1670.405112658