Molecule SMILES: CCNC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.56036, 1.01933, 0.98438
Dipole moment mu (Debye): 3.6198
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1252.4873
Zero-point vibrational energy (Hartree): 0.154469
Internal energy at 0 K (Hartree): -381.133398
Internal energy at 298.15 K (Hartree): -381.124623
Enthalpy at 298.15 K (Hartree): -381.123679
Free energy at 298.15 K (Hartree): -381.168056
Heat capacity at 298.15 K (cal/mol K): 30.875
Atomization energy at 0 K (kcal/mol): -1672.002123063
Atomization energy at 298.15 K (kcal/mol): -1682.492818525
Atomization enthalpy at 298.15 K (kcal/mol): -1692.569358047
Atomization free energy at 298.15 K (kcal/mol): -1553.006336375