Molecule SMILES: c1c[nH]cc1N2CCC2
Rotational constants A, B, C (GHz): 4.89497, 1.05613, 0.89725
Dipole moment mu (Debye): 1.4075
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1296.3502
Zero-point vibrational energy (Hartree): 0.161821
Internal energy at 0 K (Hartree): -382.077494
Internal energy at 298.15 K (Hartree): -382.069468
Enthalpy at 298.15 K (Hartree): -382.068524
Free energy at 298.15 K (Hartree): -382.110522
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1869.749661742
Atomization energy at 298.15 K (kcal/mol): -1881.600169207
Atomization enthalpy at 298.15 K (kcal/mol): -1892.269077225
Atomization free energy at 298.15 K (kcal/mol): -1740.859940651