Molecule SMILES: O=CCNC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.50542, 0.67576, 0.66029
Dipole moment mu (Debye): 2.3194
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1671.2499
Zero-point vibrational energy (Hartree): 0.135093
Internal energy at 0 K (Hartree): -455.153582
Internal energy at 298.15 K (Hartree): -455.144263
Enthalpy at 298.15 K (Hartree): -455.143319
Free energy at 298.15 K (Hartree): -455.189536
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1644.486480922
Atomization energy at 298.15 K (kcal/mol): -1653.747258744
Atomization enthalpy at 298.15 K (kcal/mol): -1663.230174752
Atomization free energy at 298.15 K (kcal/mol): -1530.291765593