Molecule SMILES: O=CC1CN2C=CN=C12
Rotational constants A, B, C (GHz): 4.20222, 1.23376, 1.07661
Dipole moment mu (Debye): 2.8048
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1090.3768
Zero-point vibrational energy (Hartree): 0.114108
Internal energy at 0 K (Hartree): -416.811907
Internal energy at 298.15 K (Hartree): -416.80457
Enthalpy at 298.15 K (Hartree): -416.803626
Free energy at 298.15 K (Hartree): -416.844656
Heat capacity at 298.15 K (cal/mol K): 26.493
Atomization energy at 0 K (kcal/mol): -1567.1008160241
Atomization energy at 298.15 K (kcal/mol): -1575.828838705
Atomization enthalpy at 298.15 K (kcal/mol): -1584.125762703
Atomization free energy at 298.15 K (kcal/mol): -1464.521919794