Molecule SMILES: O=C1CN2C=NC3C2C13
Rotational constants A, B, C (GHz): 3.19139, 1.81502, 1.59514
Dipole moment mu (Debye): 2.6537
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 854.6958
Zero-point vibrational energy (Hartree): 0.11561
Internal energy at 0 K (Hartree): -416.804142
Internal energy at 298.15 K (Hartree): -416.798022
Enthalpy at 298.15 K (Hartree): -416.797077
Free energy at 298.15 K (Hartree): -416.834636
Heat capacity at 298.15 K (cal/mol K): 24.796
Atomization energy at 0 K (kcal/mol): -1562.228208639
Atomization energy at 298.15 K (kcal/mol): -1571.7199097731
Atomization enthalpy at 298.15 K (kcal/mol): -1580.016206262
Atomization free energy at 298.15 K (kcal/mol): -1458.234279614