Molecule SMILES: CN1CCNC(=O)C1=O
Rotational constants A, B, C (GHz): 2.32511, 1.77547, 1.04758
Dipole moment mu (Debye): 6.8069
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1110.4034
Zero-point vibrational energy (Hartree): 0.137693
Internal energy at 0 K (Hartree): -455.207877
Internal energy at 298.15 K (Hartree): -455.199358
Enthalpy at 298.15 K (Hartree): -455.198414
Free energy at 298.15 K (Hartree): -455.241402
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -1678.557082077
Atomization energy at 298.15 K (kcal/mol): -1688.319867099
Atomization enthalpy at 298.15 K (kcal/mol): -1697.802783107
Atomization free energy at 298.15 K (kcal/mol): -1562.838147387