Molecule SMILES: NC(=O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 4.96594, 1.39126, 1.21342
Dipole moment mu (Debye): 2.1865
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 959.7794
Zero-point vibrational energy (Hartree): 0.107395
Internal energy at 0 K (Hartree): -415.891622
Internal energy at 298.15 K (Hartree): -415.884055
Enthalpy at 298.15 K (Hartree): -415.883111
Free energy at 298.15 K (Hartree): -415.924184
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1384.294894144
Atomization energy at 298.15 K (kcal/mol): -1391.988781993
Atomization enthalpy at 298.15 K (kcal/mol): -1399.693337495
Atomization free energy at 298.15 K (kcal/mol): -1290.469748464