Molecule SMILES: CC(=NO)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.72439, 1.10273, 0.98103
Dipole moment mu (Debye): 1.1708
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1249.3346
Zero-point vibrational energy (Hartree): 0.158905
Internal energy at 0 K (Hartree): -419.083368
Internal energy at 298.15 K (Hartree): -419.074737
Enthalpy at 298.15 K (Hartree): -419.073793
Free energy at 298.15 K (Hartree): -419.117319
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1736.759796845
Atomization energy at 298.15 K (kcal/mol): -1748.230033856
Atomization enthalpy at 298.15 K (kcal/mol): -1758.898941874
Atomization free energy at 298.15 K (kcal/mol): -1608.193242889