Molecule SMILES: CN1CC2NC(C1)C2=O
Rotational constants A, B, C (GHz): 2.42662, 1.68515, 1.49366
Dipole moment mu (Debye): 1.1227
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 993.3078
Zero-point vibrational energy (Hartree): 0.161483
Internal energy at 0 K (Hartree): -419.180112
Internal energy at 298.15 K (Hartree): -419.172308
Enthalpy at 298.15 K (Hartree): -419.171364
Free energy at 298.15 K (Hartree): -419.212219
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1797.467527541
Atomization energy at 298.15 K (kcal/mol): -1809.456714495
Atomization enthalpy at 298.15 K (kcal/mol): -1820.125622513
Atomization free energy at 298.15 K (kcal/mol): -1667.743846989