Molecule SMILES: N=C1OC2CCC(C2)O1
Rotational constants A, B, C (GHz): 2.98492, 1.66004, 1.45753
Dipole moment mu (Debye): 4.9829
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 961.5495
Zero-point vibrational energy (Hartree): 0.151039
Internal energy at 0 K (Hartree): -439.119623
Internal energy at 298.15 K (Hartree): -439.112629
Enthalpy at 298.15 K (Hartree): -439.111685
Free energy at 298.15 K (Hartree): -439.151366
Heat capacity at 298.15 K (cal/mol K): 28
Atomization energy at 0 K (kcal/mol): -1771.781074135
Atomization energy at 298.15 K (kcal/mol): -1783.389990635
Atomization enthalpy at 298.15 K (kcal/mol): -1793.465902648
Atomization free energy at 298.15 K (kcal/mol): -1648.56654444