Molecule SMILES: c1cc([nH]c1C2CC2)N
Rotational constants A, B, C (GHz): 4.53421, 0.97589, 0.84568
Dipole moment mu (Debye): 1.5463
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1383.4079
Zero-point vibrational energy (Hartree): 0.161337
Internal energy at 0 K (Hartree): -382.090642
Internal energy at 298.15 K (Hartree): -382.081972
Enthalpy at 298.15 K (Hartree): -382.081027
Free energy at 298.15 K (Hartree): -382.124551
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1878.000150074
Atomization energy at 298.15 K (kcal/mol): -1889.446541743
Atomization enthalpy at 298.15 K (kcal/mol): -1900.114822252
Atomization free energy at 298.15 K (kcal/mol): -1749.663264412