Molecule SMILES: CCN=C1C(=O)C=CN1
Rotational constants A, B, C (GHz): 3.40345, 1.06183, 0.82057
Dipole moment mu (Debye): 5.8159
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1381.7355
Zero-point vibrational energy (Hartree): 0.135616
Internal energy at 0 K (Hartree): -418.040536
Internal energy at 298.15 K (Hartree): -418.031686
Enthalpy at 298.15 K (Hartree): -418.030742
Free energy at 298.15 K (Hartree): -418.074998
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1710.224951271
Atomization energy at 298.15 K (kcal/mol): -1719.780658323
Atomization enthalpy at 298.15 K (kcal/mol): -1729.263574331
Atomization free energy at 298.15 K (kcal/mol): -1595.350016186