Molecule SMILES: O1C2C1C1N=CN3C2C13
Rotational constants A, B, C (GHz): 2.96897, 2.36899, 1.96225
Dipole moment mu (Debye): 3.1408
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 753.7154
Zero-point vibrational energy (Hartree): 0.115653
Internal energy at 0 K (Hartree): -416.748196
Internal energy at 298.15 K (Hartree): -416.742622
Enthalpy at 298.15 K (Hartree): -416.741678
Free energy at 298.15 K (Hartree): -416.777846
Heat capacity at 298.15 K (cal/mol K): 23.648
Atomization energy at 0 K (kcal/mol): -1527.121590125
Atomization energy at 298.15 K (kcal/mol): -1536.955911173
Atomization enthalpy at 298.15 K (kcal/mol): -1545.252835171
Atomization free energy at 298.15 K (kcal/mol): -1422.598043504