Molecule SMILES: N=C1OCCC2CC1O2
Rotational constants A, B, C (GHz): 2.67258, 1.81583, 1.32841
Dipole moment mu (Debye): 3.2084
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 984.8531
Zero-point vibrational energy (Hartree): 0.150609
Internal energy at 0 K (Hartree): -439.078707
Internal energy at 298.15 K (Hartree): -439.071535
Enthalpy at 298.15 K (Hartree): -439.070591
Free energy at 298.15 K (Hartree): -439.110247
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1746.1059158911
Atomization energy at 298.15 K (kcal/mol): -1757.603135789
Atomization enthalpy at 298.15 K (kcal/mol): -1767.679047802
Atomization free energy at 298.15 K (kcal/mol): -1622.7640018691