Molecule SMILES: ON=C1C2CN2CC1=O
Rotational constants A, B, C (GHz): 2.99209, 1.50218, 1.08721
Dipole moment mu (Debye): 1.8504
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1062.148
Zero-point vibrational energy (Hartree): 0.112597
Internal energy at 0 K (Hartree): -453.887471
Internal energy at 298.15 K (Hartree): -453.879938
Enthalpy at 298.15 K (Hartree): -453.878994
Free energy at 298.15 K (Hartree): -453.919666
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1477.842053337
Atomization energy at 298.15 K (kcal/mol): -1486.446456745
Atomization enthalpy at 298.15 K (kcal/mol): -1494.743380743
Atomization free energy at 298.15 K (kcal/mol): -1374.659493449