Molecule SMILES: C1CC1CNC(=N)C=O
Rotational constants A, B, C (GHz): 5.30903, 0.65485, 0.60086
Dipole moment mu (Debye): 3.9796
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1814.8648
Zero-point vibrational energy (Hartree): 0.158479
Internal energy at 0 K (Hartree): -419.203446
Internal energy at 298.15 K (Hartree): -419.193826
Enthalpy at 298.15 K (Hartree): -419.192882
Free energy at 298.15 K (Hartree): -419.239383
Heat capacity at 298.15 K (cal/mol K): 34.183
Atomization energy at 0 K (kcal/mol): -1812.109822547
Atomization energy at 298.15 K (kcal/mol): -1822.959453157
Atomization enthalpy at 298.15 K (kcal/mol): -1833.628361175
Atomization free energy at 298.15 K (kcal/mol): -1684.789501465