Molecule SMILES: N=C1OCC23CC12OC3
Rotational constants A, B, C (GHz): 2.79267, 1.8654, 1.47486
Dipole moment mu (Debye): 4.0011
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 912.5779
Zero-point vibrational energy (Hartree): 0.125922
Internal energy at 0 K (Hartree): -437.832061
Internal energy at 298.15 K (Hartree): -437.825197
Enthalpy at 298.15 K (Hartree): -437.824253
Free energy at 298.15 K (Hartree): -437.863238
Heat capacity at 298.15 K (cal/mol K): 27.203
Atomization energy at 0 K (kcal/mol): -1591.6759509911
Atomization energy at 298.15 K (kcal/mol): -1601.5893381731
Atomization enthalpy at 298.15 K (kcal/mol): -1610.479258176
Atomization free energy at 298.15 K (kcal/mol): -1481.477212974