Molecule SMILES: OCCC1CC1OC=N
Rotational constants A, B, C (GHz): 3.17774, 0.71814, 0.62987
Dipole moment mu (Debye): 4.5169
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1779.8609
Zero-point vibrational energy (Hartree): 0.169179
Internal energy at 0 K (Hartree): -440.255245
Internal energy at 298.15 K (Hartree): -440.245082
Enthalpy at 298.15 K (Hartree): -440.244138
Free energy at 298.15 K (Hartree): -440.291853
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -1856.5424798191
Atomization energy at 298.15 K (kcal/mol): -1867.9399257861
Atomization enthalpy at 298.15 K (kcal/mol): -1879.201829809
Atomization free energy at 298.15 K (kcal/mol): -1723.009819637