Molecule SMILES: CN=CNc1ccoc1
Rotational constants A, B, C (GHz): 4.69972, 0.91343, 0.76842
Dipole moment mu (Debye): 2.8901
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1449.8575
Zero-point vibrational energy (Hartree): 0.136626
Internal energy at 0 K (Hartree): -418.030223
Internal energy at 298.15 K (Hartree): -418.021732
Enthalpy at 298.15 K (Hartree): -418.020788
Free energy at 298.15 K (Hartree): -418.063707
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1703.753450954
Atomization energy at 298.15 K (kcal/mol): -1713.534433737
Atomization enthalpy at 298.15 K (kcal/mol): -1723.017349745
Atomization free energy at 298.15 K (kcal/mol): -1588.264812067