Molecule SMILES: Cc1ccn2c1CC=C2
Rotational constants A, B, C (GHz): 3.16923, 1.63138, 1.0915
Dipole moment mu (Debye): 1.3033
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1095.0124
Zero-point vibrational energy (Hartree): 0.149527
Internal energy at 0 K (Hartree): -364.863499
Internal energy at 298.15 K (Hartree): -364.855766
Enthalpy at 298.15 K (Hartree): -364.854822
Free energy at 298.15 K (Hartree): -364.896136
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1884.4126645451
Atomization energy at 298.15 K (kcal/mol): -1895.5591069121
Atomization enthalpy at 298.15 K (kcal/mol): -1905.635018925
Atomization free energy at 298.15 K (kcal/mol): -1762.2711752401