Molecule SMILES: N=C1OCOC2CC2O1
Rotational constants A, B, C (GHz): 2.91846, 1.7022, 1.17527
Dipole moment mu (Debye): 3.432
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1010.6186
Zero-point vibrational energy (Hartree): 0.125265
Internal energy at 0 K (Hartree): -474.993997
Internal energy at 298.15 K (Hartree): -474.986681
Enthalpy at 298.15 K (Hartree): -474.985737
Free energy at 298.15 K (Hartree): -475.026124
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1556.616395652
Atomization energy at 298.15 K (kcal/mol): -1566.245521257
Atomization enthalpy at 298.15 K (kcal/mol): -1575.13544126
Atomization free energy at 298.15 K (kcal/mol): -1446.757767513