Molecule SMILES: OC1C(=N)NCC1=O
Rotational constants A, B, C (GHz): 3.13187, 2.19006, 1.34893
Dipole moment mu (Debye): 4.9292
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 854.4085
Zero-point vibrational energy (Hartree): 0.107515
Internal energy at 0 K (Hartree): -415.88017
Internal energy at 298.15 K (Hartree): -415.872852
Enthalpy at 298.15 K (Hartree): -415.871908
Free energy at 298.15 K (Hartree): -415.911855
Heat capacity at 298.15 K (cal/mol K): 27.123
Atomization energy at 0 K (kcal/mol): -1377.108661076
Atomization energy at 298.15 K (kcal/mol): -1384.9587986661
Atomization enthalpy at 298.15 K (kcal/mol): -1392.6633541681
Atomization free energy at 298.15 K (kcal/mol): -1282.733190003