Molecule SMILES: c1c[nH]cc1N2CC2
Rotational constants A, B, C (GHz): 5.87243, 1.49256, 1.25614
Dipole moment mu (Debye): 2.1751
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 951.7924
Zero-point vibrational energy (Hartree): 0.13269
Internal energy at 0 K (Hartree): -342.781207
Internal energy at 298.15 K (Hartree): -342.774261
Enthalpy at 298.15 K (Hartree): -342.773317
Free energy at 298.15 K (Hartree): -342.812699
Heat capacity at 298.15 K (cal/mol K): 26.648
Atomization energy at 0 K (kcal/mol): -1588.017573521
Atomization energy at 298.15 K (kcal/mol): -1597.8795049651
Atomization enthalpy at 298.15 K (kcal/mol): -1606.770052477
Atomization free energy at 298.15 K (kcal/mol): -1480.662078783