Molecule SMILES: C1CNC(=O)NCC=C1
Rotational constants A, B, C (GHz): 2.73843, 1.43295, 1.01184
Dipole moment mu (Debye): 3.2658
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1169.6088
Zero-point vibrational energy (Hartree): 0.163035
Internal energy at 0 K (Hartree): -419.241409
Internal energy at 298.15 K (Hartree): -419.233219
Enthalpy at 298.15 K (Hartree): -419.232275
Free energy at 298.15 K (Hartree): -419.274228
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1835.931946714
Atomization energy at 298.15 K (kcal/mol): -1847.6789151941
Atomization enthalpy at 298.15 K (kcal/mol): -1858.347823212
Atomization free energy at 298.15 K (kcal/mol): -1706.65505257