Molecule SMILES: ON=C1CC2C1N2C=O
Rotational constants A, B, C (GHz): 4.73271, 0.91219, 0.81256
Dipole moment mu (Debye): 3.5491
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1344.2736
Zero-point vibrational energy (Hartree): 0.110999
Internal energy at 0 K (Hartree): -453.863743
Internal energy at 298.15 K (Hartree): -453.855621
Enthalpy at 298.15 K (Hartree): -453.854677
Free energy at 298.15 K (Hartree): -453.896859
Heat capacity at 298.15 K (cal/mol K): 29.749
Atomization energy at 0 K (kcal/mol): -1462.952519785
Atomization energy at 298.15 K (kcal/mol): -1471.187320392
Atomization enthalpy at 298.15 K (kcal/mol): -1479.48424439
Atomization free energy at 298.15 K (kcal/mol): -1360.347895686