Molecule SMILES: C1C2C1C1=CC=CN21
Rotational constants A, B, C (GHz): 5.27197, 2.11713, 1.76398
Dipole moment mu (Debye): 1.823
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 748.0764
Zero-point vibrational energy (Hartree): 0.12178
Internal energy at 0 K (Hartree): -325.492258
Internal energy at 298.15 K (Hartree): -325.486594
Enthalpy at 298.15 K (Hartree): -325.485649
Free energy at 298.15 K (Hartree): -325.521764
Heat capacity at 298.15 K (cal/mol K): 23.277
Atomization energy at 0 K (kcal/mol): -1555.646266738
Atomization energy at 298.15 K (kcal/mol): -1565.4247394851
Atomization enthalpy at 298.15 K (kcal/mol): -1573.721663483
Atomization free energy at 298.15 K (kcal/mol): -1454.0381269311