Molecule SMILES: N=C1OCC2(CC2)O1
Rotational constants A, B, C (GHz): 4.846, 1.67875, 1.41349
Dipole moment mu (Debye): 4.2081
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 878.7092
Zero-point vibrational energy (Hartree): 0.11971
Internal energy at 0 K (Hartree): -399.802872
Internal energy at 298.15 K (Hartree): -399.796109
Enthalpy at 298.15 K (Hartree): -399.795165
Free energy at 298.15 K (Hartree): -399.834067
Heat capacity at 298.15 K (cal/mol K): 25.659
Atomization energy at 0 K (kcal/mol): -1477.207641738
Atomization energy at 298.15 K (kcal/mol): -1486.295227076
Atomization enthalpy at 298.15 K (kcal/mol): -1494.592778583
Atomization free energy at 298.15 K (kcal/mol): -1376.147317288