Molecule SMILES: c1cc([nH]c1)N2CCC2
Rotational constants A, B, C (GHz): 4.89847, 1.06939, 0.91887
Dipole moment mu (Debye): 2.2251
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.168
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1282.1077
Zero-point vibrational energy (Hartree): 0.161938
Internal energy at 0 K (Hartree): -382.079226
Internal energy at 298.15 K (Hartree): -382.071222
Enthalpy at 298.15 K (Hartree): -382.070278
Free energy at 298.15 K (Hartree): -382.112546
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1870.83650733
Atomization energy at 298.15 K (kcal/mol): -1882.700819993
Atomization enthalpy at 298.15 K (kcal/mol): -1893.369728011
Atomization free energy at 298.15 K (kcal/mol): -1742.130018867