Molecule SMILES: N=C1CNC(=O)O1
Rotational constants A, B, C (GHz): 6.45324, 2.37848, 1.75714
Dipole moment mu (Debye): 3.1921
Isotropic polarizability alpha (Bohr^3): 48.63
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 649.3632
Zero-point vibrational energy (Hartree): 0.080072
Internal energy at 0 K (Hartree): -376.634518
Internal energy at 298.15 K (Hartree): -376.628525
Enthalpy at 298.15 K (Hartree): -376.627581
Free energy at 298.15 K (Hartree): -376.665034
Heat capacity at 298.15 K (cal/mol K): 20.887
Atomization energy at 0 K (kcal/mol): -1127.15049107
Atomization energy at 298.15 K (kcal/mol): -1133.165792344
Atomization enthalpy at 298.15 K (kcal/mol): -1139.09198734
Atomization free energy at 298.15 K (kcal/mol): -1054.539542153