Molecule SMILES: CC1=NC(=N)C=CO1
Rotational constants A, B, C (GHz): 3.88599, 1.97412, 1.31979
Dipole moment mu (Debye): 3.7008
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 883.2197
Zero-point vibrational energy (Hartree): 0.108547
Internal energy at 0 K (Hartree): -378.761825
Internal energy at 298.15 K (Hartree): -378.754906
Enthalpy at 298.15 K (Hartree): -378.753962
Free energy at 298.15 K (Hartree): -378.793102
Heat capacity at 298.15 K (cal/mol K): 25.516
Atomization energy at 0 K (kcal/mol): -1439.521961234
Atomization energy at 298.15 K (kcal/mol): -1447.623102424
Atomization enthalpy at 298.15 K (kcal/mol): -1455.327657926
Atomization free energy at 298.15 K (kcal/mol): -1345.146490161