Molecule SMILES: N=C1OCCC2CC12
Rotational constants A, B, C (GHz): 3.15572, 2.32599, 1.51345
Dipole moment mu (Debye): 3.2767
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 846.9806
Zero-point vibrational energy (Hartree): 0.144997
Internal energy at 0 K (Hartree): -363.868727
Internal energy at 298.15 K (Hartree): -363.861952
Enthalpy at 298.15 K (Hartree): -363.861008
Free energy at 298.15 K (Hartree): -363.899872
Heat capacity at 298.15 K (cal/mol K): 26.424
Atomization energy at 0 K (kcal/mol): -1654.865479782
Atomization energy at 298.15 K (kcal/mol): -1665.723268009
Atomization enthalpy at 298.15 K (kcal/mol): -1675.206811526
Atomization free energy at 298.15 K (kcal/mol): -1540.658841782