Molecule SMILES: ON=C1C2CC(N2)C1=O
Rotational constants A, B, C (GHz): 3.0147, 1.52705, 1.19282
Dipole moment mu (Debye): 3.4789
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1018.1383
Zero-point vibrational energy (Hartree): 0.113595
Internal energy at 0 K (Hartree): -453.868991
Internal energy at 298.15 K (Hartree): -453.861769
Enthalpy at 298.15 K (Hartree): -453.860825
Free energy at 298.15 K (Hartree): -453.900704
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1466.245687017
Atomization energy at 298.15 K (kcal/mol): -1475.045245724
Atomization enthalpy at 298.15 K (kcal/mol): -1483.342169722
Atomization free energy at 298.15 K (kcal/mol): -1362.7606677911