Molecule SMILES: c1c(c([nH]n1)N)C2CC2
Rotational constants A, B, C (GHz): 2.94748, 1.36431, 0.98544
Dipole moment mu (Debye): 3.2617
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1189.1095
Zero-point vibrational energy (Hartree): 0.150314
Internal energy at 0 K (Hartree): -398.132571
Internal energy at 298.15 K (Hartree): -398.124213
Enthalpy at 298.15 K (Hartree): -398.123269
Free energy at 298.15 K (Hartree): -398.165975
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1755.706803591
Atomization energy at 298.15 K (kcal/mol): -1766.459797815
Atomization enthalpy at 298.15 K (kcal/mol): -1776.535709828
Atomization free energy at 298.15 K (kcal/mol): -1633.430399851