Molecule SMILES: CNC(=O)C1C2CCN12
Rotational constants A, B, C (GHz): 4.15035, 1.04989, 0.96246
Dipole moment mu (Debye): 2.5894
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1289.7211
Zero-point vibrational energy (Hartree): 0.160112
Internal energy at 0 K (Hartree): -419.186471
Internal energy at 298.15 K (Hartree): -419.177612
Enthalpy at 298.15 K (Hartree): -419.176668
Free energy at 298.15 K (Hartree): -419.220906
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1801.457857272
Atomization energy at 298.15 K (kcal/mol): -1812.785022231
Atomization enthalpy at 298.15 K (kcal/mol): -1823.453930249
Atomization free energy at 298.15 K (kcal/mol): -1673.195017672