Molecule SMILES: c1cc2n(c1)CCCC2
Rotational constants A, B, C (GHz): 3.38262, 1.52975, 1.10023
Dipole moment mu (Debye): 2.2112
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1114.3627
Zero-point vibrational energy (Hartree): 0.175676
Internal energy at 0 K (Hartree): -366.072936
Internal energy at 298.15 K (Hartree): -366.065666
Enthalpy at 298.15 K (Hartree): -366.064722
Free energy at 298.15 K (Hartree): -366.104516
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -2015.4936470641
Atomization energy at 298.15 K (kcal/mol): -2028.7077315861
Atomization enthalpy at 298.15 K (kcal/mol): -2039.969635609
Atomization free energy at 298.15 K (kcal/mol): -1879.3179189741