Molecule SMILES: Cc1c(cccn1)N
Rotational constants A, B, C (GHz): 3.25458, 2.28955, 1.35708
Dipole moment mu (Debye): 2.9658
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 885.5418
Zero-point vibrational energy (Hartree): 0.132857
Internal energy at 0 K (Hartree): -342.852941
Internal energy at 298.15 K (Hartree): -342.845777
Enthalpy at 298.15 K (Hartree): -342.844833
Free energy at 298.15 K (Hartree): -342.883852
Heat capacity at 298.15 K (cal/mol K): 27.952
Atomization energy at 0 K (kcal/mol): -1633.031304127
Atomization energy at 298.15 K (kcal/mol): -1642.756438609
Atomization enthalpy at 298.15 K (kcal/mol): -1651.646986121
Atomization free energy at 298.15 K (kcal/mol): -1525.31122666