Molecule SMILES: Cc1c2c(c[nH]1)CCN2
Rotational constants A, B, C (GHz): 3.03907, 1.5321, 1.04672
Dipole moment mu (Debye): 1.5418
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1150.9261
Zero-point vibrational energy (Hartree): 0.1625
Internal energy at 0 K (Hartree): -382.105547
Internal energy at 298.15 K (Hartree): -382.097388
Enthalpy at 298.15 K (Hartree): -382.096444
Free energy at 298.15 K (Hartree): -382.138089
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1887.353171719
Atomization energy at 298.15 K (kcal/mol): -1899.1202204871
Atomization enthalpy at 298.15 K (kcal/mol): -1909.789128505
Atomization free energy at 298.15 K (kcal/mol): -1758.158481254