Molecule SMILES: CN=CNc1ccco1
Rotational constants A, B, C (GHz): 3.99484, 0.93141, 0.88185
Dipole moment mu (Debye): 1.9028
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1383.987
Zero-point vibrational energy (Hartree): 0.136066
Internal energy at 0 K (Hartree): -418.027835
Internal energy at 298.15 K (Hartree): -418.019132
Enthalpy at 298.15 K (Hartree): -418.018188
Free energy at 298.15 K (Hartree): -418.06258
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1702.254959462
Atomization energy at 298.15 K (kcal/mol): -1711.9029103371
Atomization enthalpy at 298.15 K (kcal/mol): -1721.385826345
Atomization free energy at 298.15 K (kcal/mol): -1587.557609424