Molecule SMILES: c1cc2n(c1)CCC2
Rotational constants A, B, C (GHz): 4.63723, 2.05482, 1.47475
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 847.0323
Zero-point vibrational energy (Hartree): 0.146537
Internal energy at 0 K (Hartree): -326.777356
Internal energy at 298.15 K (Hartree): -326.771076
Enthalpy at 298.15 K (Hartree): -326.770132
Free energy at 298.15 K (Hartree): -326.807616
Heat capacity at 298.15 K (cal/mol K): 25.051
Atomization energy at 0 K (kcal/mol): -1734.205207706
Atomization energy at 298.15 K (kcal/mol): -1745.374240397
Atomization enthalpy at 298.15 K (kcal/mol): -1754.857783914
Atomization free energy at 298.15 K (kcal/mol): -1619.699247913