Molecule SMILES: N=C1OCC11NC1C=O
Rotational constants A, B, C (GHz): 2.8629, 1.21952, 1.03753
Dipole moment mu (Debye): 4.389
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1152.0432
Zero-point vibrational energy (Hartree): 0.111815
Internal energy at 0 K (Hartree): -453.911761
Internal energy at 298.15 K (Hartree): -453.903727
Enthalpy at 298.15 K (Hartree): -453.902783
Free energy at 298.15 K (Hartree): -453.944963
Heat capacity at 298.15 K (cal/mol K): 29.117
Atomization energy at 0 K (kcal/mol): -1493.084246947
Atomization energy at 298.15 K (kcal/mol): -1501.374268346
Atomization enthalpy at 298.15 K (kcal/mol): -1509.671192344
Atomization free energy at 298.15 K (kcal/mol): -1390.533588622