Molecule SMILES: c1c2c(n[nH]1)CCCC2
Rotational constants A, B, C (GHz): 3.35003, 1.50514, 1.08433
Dipole moment mu (Debye): 1.9234
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1107.9972
Zero-point vibrational energy (Hartree): 0.16444
Internal energy at 0 K (Hartree): -382.120484
Internal energy at 298.15 K (Hartree): -382.113353
Enthalpy at 298.15 K (Hartree): -382.112408
Free energy at 298.15 K (Hartree): -382.151901
Heat capacity at 298.15 K (cal/mol K): 28.914
Atomization energy at 0 K (kcal/mol): -1896.726273652
Atomization energy at 298.15 K (kcal/mol): -1909.1384016721
Atomization enthalpy at 298.15 K (kcal/mol): -1919.806682181
Atomization free energy at 298.15 K (kcal/mol): -1766.8256355621