Molecule SMILES: NC12CN=C3OC1C23N
Rotational constants A, B, C (GHz): 2.34322, 1.95418, 1.57741
Dipole moment mu (Debye): 4.2696
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 911.2043
Zero-point vibrational energy (Hartree): 0.123356
Internal energy at 0 K (Hartree): -433.906746
Internal energy at 298.15 K (Hartree): -433.898791
Enthalpy at 298.15 K (Hartree): -433.897846
Free energy at 298.15 K (Hartree): -433.938502
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1477.666350817
Atomization energy at 298.15 K (kcal/mol): -1486.894498171
Atomization enthalpy at 298.15 K (kcal/mol): -1495.783790665
Atomization free energy at 298.15 K (kcal/mol): -1367.470750345