Molecule SMILES: c1cc(n2c1CCC2)N
Rotational constants A, B, C (GHz): 2.97751, 1.62405, 1.08356
Dipole moment mu (Debye): 1.6431
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1112.5687
Zero-point vibrational energy (Hartree): 0.163209
Internal energy at 0 K (Hartree): -382.116463
Internal energy at 298.15 K (Hartree): -382.108553
Enthalpy at 298.15 K (Hartree): -382.107609
Free energy at 298.15 K (Hartree): -382.148768
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1894.203059963
Atomization energy at 298.15 K (kcal/mol): -1906.126358472
Atomization enthalpy at 298.15 K (kcal/mol): -1916.79526649
Atomization free energy at 298.15 K (kcal/mol): -1764.8596498651