Molecule SMILES: OCCC1CC2CN12
Rotational constants A, B, C (GHz): 4.97475, 1.13821, 1.04237
Dipole moment mu (Debye): 0.392
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1162.1596
Zero-point vibrational energy (Hartree): 0.16594
Internal energy at 0 K (Hartree): -365.00613
Internal energy at 298.15 K (Hartree): -364.998026
Enthalpy at 298.15 K (Hartree): -364.997082
Free energy at 298.15 K (Hartree): -365.03907
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1740.744478995
Atomization energy at 298.15 K (kcal/mol): -1752.545413249
Atomization enthalpy at 298.15 K (kcal/mol): -1763.2149487759
Atomization free energy at 298.15 K (kcal/mol): -1614.293257878