Molecule SMILES: N=COC1OCC2CC12
Rotational constants A, B, C (GHz): 4.17256, 1.04921, 0.93075
Dipole moment mu (Debye): 3.7976
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1274.0444
Zero-point vibrational energy (Hartree): 0.148581
Internal energy at 0 K (Hartree): -439.075159
Internal energy at 298.15 K (Hartree): -439.067056
Enthalpy at 298.15 K (Hartree): -439.066112
Free energy at 298.15 K (Hartree): -439.108755
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1743.879513959
Atomization energy at 298.15 K (kcal/mol): -1754.792522978
Atomization enthalpy at 298.15 K (kcal/mol): -1764.868434991
Atomization free energy at 298.15 K (kcal/mol): -1621.827758441