Molecule SMILES: CN1CC(=O)NCC1=O
Rotational constants A, B, C (GHz): 2.90818, 1.38192, 0.96026
Dipole moment mu (Debye): 0.68
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1174.7786
Zero-point vibrational energy (Hartree): 0.137407
Internal energy at 0 K (Hartree): -455.216337
Internal energy at 298.15 K (Hartree): -455.207633
Enthalpy at 298.15 K (Hartree): -455.206688
Free energy at 298.15 K (Hartree): -455.250605
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1683.865808217
Atomization energy at 298.15 K (kcal/mol): -1693.512504074
Atomization enthalpy at 298.15 K (kcal/mol): -1702.994792573
Atomization free energy at 298.15 K (kcal/mol): -1568.613112714