Molecule SMILES: N=C1OC=C2C=CCN12
Rotational constants A, B, C (GHz): 3.40943, 1.72691, 1.15454
Dipole moment mu (Debye): 3.5815
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 988.7133
Zero-point vibrational energy (Hartree): 0.115312
Internal energy at 0 K (Hartree): -416.837675
Internal energy at 298.15 K (Hartree): -416.830918
Enthalpy at 298.15 K (Hartree): -416.829974
Free energy at 298.15 K (Hartree): -416.86891
Heat capacity at 298.15 K (cal/mol K): 26.56
Atomization energy at 0 K (kcal/mol): -1583.270467936
Atomization energy at 298.15 K (kcal/mol): -1592.362445837
Atomization enthalpy at 298.15 K (kcal/mol): -1600.659369835
Atomization free energy at 298.15 K (kcal/mol): -1479.74152308