Molecule SMILES: N1C2C3C1C21N=COC31
Rotational constants A, B, C (GHz): 4.17458, 1.75963, 1.50834
Dipole moment mu (Debye): 2.7264
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 850.1421
Zero-point vibrational energy (Hartree): 0.115075
Internal energy at 0 K (Hartree): -416.676043
Internal energy at 298.15 K (Hartree): -416.670301
Enthalpy at 298.15 K (Hartree): -416.669356
Free energy at 298.15 K (Hartree): -416.705925
Heat capacity at 298.15 K (cal/mol K): 24.061
Atomization energy at 0 K (kcal/mol): -1481.844933248
Atomization energy at 298.15 K (kcal/mol): -1491.573832784
Atomization enthalpy at 298.15 K (kcal/mol): -1499.870129273
Atomization free energy at 298.15 K (kcal/mol): -1377.466968715