Molecule SMILES: c1cnc([nH]1)N2CC2
Rotational constants A, B, C (GHz): 6.14185, 1.54463, 1.35986
Dipole moment mu (Debye): 2.0897
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 899.6275
Zero-point vibrational energy (Hartree): 0.121667
Internal energy at 0 K (Hartree): -358.850198
Internal energy at 298.15 K (Hartree): -358.843533
Enthalpy at 298.15 K (Hartree): -358.842589
Free energy at 298.15 K (Hartree): -358.882384
Heat capacity at 298.15 K (cal/mol K): 24.888
Atomization energy at 0 K (kcal/mol): -1482.705875596
Atomization energy at 298.15 K (kcal/mol): -1491.854956816
Atomization enthalpy at 298.15 K (kcal/mol): -1500.152508323
Atomization free energy at 298.15 K (kcal/mol): -1382.163246071