Molecule SMILES: CNC(=N)N1CCC1=O
Rotational constants A, B, C (GHz): 3.0116, 1.24697, 0.89711
Dipole moment mu (Debye): 2.5965
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1284.0009
Zero-point vibrational energy (Hartree): 0.147922
Internal energy at 0 K (Hartree): -435.303879
Internal energy at 298.15 K (Hartree): -435.294393
Enthalpy at 298.15 K (Hartree): -435.293449
Free energy at 298.15 K (Hartree): -435.339267
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1726.5282626
Atomization energy at 298.15 K (kcal/mol): -1736.572799163
Atomization enthalpy at 298.15 K (kcal/mol): -1746.648711176
Atomization free energy at 298.15 K (kcal/mol): -1605.240813044