Molecule SMILES: c1cc([nH]c1)CN2CC2
Rotational constants A, B, C (GHz): 4.85168, 0.9327, 0.87826
Dipole moment mu (Debye): 1.7
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1368.788
Zero-point vibrational energy (Hartree): 0.161519
Internal energy at 0 K (Hartree): -382.073669
Internal energy at 298.15 K (Hartree): -382.065573
Enthalpy at 298.15 K (Hartree): -382.064629
Free energy at 298.15 K (Hartree): -382.107204
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1867.349439817
Atomization energy at 298.15 K (kcal/mol): -1879.156021652
Atomization enthalpy at 298.15 K (kcal/mol): -1889.82492967
Atomization free energy at 298.15 K (kcal/mol): -1738.7778657891