Molecule SMILES: c1cc(oc1)N2CCC2
Rotational constants A, B, C (GHz): 4.95279, 1.10285, 0.93262
Dipole moment mu (Debye): 1.7198
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1248.3895
Zero-point vibrational energy (Hartree): 0.149489
Internal energy at 0 K (Hartree): -401.95192
Internal energy at 298.15 K (Hartree): -401.944179
Enthalpy at 298.15 K (Hartree): -401.943234
Free energy at 298.15 K (Hartree): -401.984935
Heat capacity at 298.15 K (cal/mol K): 29.135
Atomization energy at 0 K (kcal/mol): -1803.221785071
Atomization energy at 298.15 K (kcal/mol): -1814.3625798571
Atomization enthalpy at 298.15 K (kcal/mol): -1824.437864361
Atomization free energy at 298.15 K (kcal/mol): -1681.061470496