Molecule SMILES: c1cc(cnc1)N2CC2
Rotational constants A, B, C (GHz): 4.34975, 1.20596, 0.98355
Dipole moment mu (Debye): 2.8567
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1179.483
Zero-point vibrational energy (Hartree): 0.138936
Internal energy at 0 K (Hartree): -380.896541
Internal energy at 298.15 K (Hartree): -380.889328
Enthalpy at 298.15 K (Hartree): -380.888383
Free energy at 298.15 K (Hartree): -380.92865
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1756.542645579
Atomization energy at 298.15 K (kcal/mol): -1767.126212373
Atomization enthalpy at 298.15 K (kcal/mol): -1776.608500872
Atomization free energy at 298.15 K (kcal/mol): -1640.447205489