Molecule SMILES: CN1C=NC(=C1)C1CO1
Rotational constants A, B, C (GHz): 4.40426, 1.02329, 0.88221
Dipole moment mu (Debye): 3.6617
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1312.1666
Zero-point vibrational energy (Hartree): 0.13703
Internal energy at 0 K (Hartree): -418.019474
Internal energy at 298.15 K (Hartree): -418.011211
Enthalpy at 298.15 K (Hartree): -418.010267
Free energy at 298.15 K (Hartree): -418.05328
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1697.008356713
Atomization energy at 298.15 K (kcal/mol): -1706.932411548
Atomization enthalpy at 298.15 K (kcal/mol): -1716.415327556
Atomization free energy at 298.15 K (kcal/mol): -1581.721775724