Molecule SMILES: OC1CCN2C=CN=C12
Rotational constants A, B, C (GHz): 3.10397, 1.6523, 1.207
Dipole moment mu (Debye): 2.8405
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1015.6946
Zero-point vibrational energy (Hartree): 0.139876
Internal energy at 0 K (Hartree): -418.052269
Internal energy at 298.15 K (Hartree): -418.045042
Enthalpy at 298.15 K (Hartree): -418.044098
Free energy at 298.15 K (Hartree): -418.084035
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1717.5875143681
Atomization energy at 298.15 K (kcal/mol): -1728.1616685271
Atomization enthalpy at 298.15 K (kcal/mol): -1737.644584535
Atomization free energy at 298.15 K (kcal/mol): -1601.020815019