Molecule SMILES: c1c(cn[nH]1)N2CCC2
Rotational constants A, B, C (GHz): 5.03077, 1.05223, 0.89806
Dipole moment mu (Debye): 2.6379
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1274.9735
Zero-point vibrational energy (Hartree): 0.150847
Internal energy at 0 K (Hartree): -398.119433
Internal energy at 298.15 K (Hartree): -398.111698
Enthalpy at 298.15 K (Hartree): -398.110754
Free energy at 298.15 K (Hartree): -398.152333
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1747.4625903491
Atomization energy at 298.15 K (kcal/mol): -1758.60652268
Atomization enthalpy at 298.15 K (kcal/mol): -1768.682434693
Atomization free energy at 298.15 K (kcal/mol): -1624.869922073