Molecule SMILES: c1coc(n1)N2CCC2
Rotational constants A, B, C (GHz): 5.05083, 1.13382, 0.95493
Dipole moment mu (Debye): 2.1315
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1209.6698
Zero-point vibrational energy (Hartree): 0.138474
Internal energy at 0 K (Hartree): -418.019168
Internal energy at 298.15 K (Hartree): -418.011626
Enthalpy at 298.15 K (Hartree): -418.010682
Free energy at 298.15 K (Hartree): -418.051936
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1696.816338959
Atomization energy at 298.15 K (kcal/mol): -1707.192827783
Atomization enthalpy at 298.15 K (kcal/mol): -1716.675743791
Atomization free energy at 298.15 K (kcal/mol): -1580.878403628