Molecule SMILES: c1c(c[nH]c1C2CC2)N
Rotational constants A, B, C (GHz): 5.3288, 0.91431, 0.83299
Dipole moment mu (Debye): 1.7153
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.167
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1409.795
Zero-point vibrational energy (Hartree): 0.161004
Internal energy at 0 K (Hartree): -382.0871
Internal energy at 298.15 K (Hartree): -382.078334
Enthalpy at 298.15 K (Hartree): -382.07739
Free energy at 298.15 K (Hartree): -382.120709
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1875.777513196
Atomization energy at 298.15 K (kcal/mol): -1887.163664001
Atomization enthalpy at 298.15 K (kcal/mol): -1897.832572019
Atomization free energy at 298.15 K (kcal/mol): -1747.252374834