Molecule SMILES: CN1CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.88872, 1.80762, 1.25346
Dipole moment mu (Debye): 1.012
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 924.2677
Zero-point vibrational energy (Hartree): 0.120524
Internal energy at 0 K (Hartree): -396.04595
Internal energy at 298.15 K (Hartree): -396.038249
Enthalpy at 298.15 K (Hartree): -396.037305
Free energy at 298.15 K (Hartree): -396.078393
Heat capacity at 298.15 K (cal/mol K): 27.322
Atomization energy at 0 K (kcal/mol): -1468.866164601
Atomization energy at 298.15 K (kcal/mol): -1477.364518988
Atomization enthalpy at 298.15 K (kcal/mol): -1485.662070495
Atomization free energy at 298.15 K (kcal/mol): -1368.228781217