Molecule SMILES: O=C(NC1CC1)C1CN1
Rotational constants A, B, C (GHz): 5.04593, 0.81381, 0.77755
Dipole moment mu (Debye): 3.4744
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1515.338
Zero-point vibrational energy (Hartree): 0.160102
Internal energy at 0 K (Hartree): -419.195988
Internal energy at 298.15 K (Hartree): -419.186975
Enthalpy at 298.15 K (Hartree): -419.186031
Free energy at 298.15 K (Hartree): -419.231218
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1807.429860425
Atomization energy at 298.15 K (kcal/mol): -1818.6603889981
Atomization enthalpy at 298.15 K (kcal/mol): -1829.329297016
Atomization free energy at 298.15 K (kcal/mol): -1679.6658904801