Molecule SMILES: CCC1=CN(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.45563, 1.093, 0.88313
Dipole moment mu (Debye): 3.27
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1362.3633
Zero-point vibrational energy (Hartree): 0.158864
Internal energy at 0 K (Hartree): -419.242837
Internal energy at 298.15 K (Hartree): -419.233268
Enthalpy at 298.15 K (Hartree): -419.232324
Free energy at 298.15 K (Hartree): -419.278308
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1836.8280295661
Atomization energy at 298.15 K (kcal/mol): -1847.7096631351
Atomization enthalpy at 298.15 K (kcal/mol): -1858.378571153
Atomization free energy at 298.15 K (kcal/mol): -1709.21528929