Molecule SMILES: N=C1OC23CN4C2C1C34
Rotational constants A, B, C (GHz): 4.76019, 1.61142, 1.40759
Dipole moment mu (Debye): 1.9079
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 888.7724
Zero-point vibrational energy (Hartree): 0.114496
Internal energy at 0 K (Hartree): -416.684828
Internal energy at 298.15 K (Hartree): -416.678937
Enthalpy at 298.15 K (Hartree): -416.677992
Free energy at 298.15 K (Hartree): -416.714871
Heat capacity at 298.15 K (cal/mol K): 24.755
Atomization energy at 0 K (kcal/mol): -1487.357599813
Atomization energy at 298.15 K (kcal/mol): -1496.993000508
Atomization enthalpy at 298.15 K (kcal/mol): -1505.289296997
Atomization free energy at 298.15 K (kcal/mol): -1383.080664229