Molecule SMILES: O=C1OC=C(O1)C1CN1
Rotational constants A, B, C (GHz): 4.22592, 1.12764, 0.95099
Dipole moment mu (Debye): 3.5018
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1171.4334
Zero-point vibrational energy (Hartree): 0.102064
Internal energy at 0 K (Hartree): -473.839507
Internal energy at 298.15 K (Hartree): -473.832318
Enthalpy at 298.15 K (Hartree): -473.831374
Free energy at 298.15 K (Hartree): -473.871827
Heat capacity at 298.15 K (cal/mol K): 26.511
Atomization energy at 0 K (kcal/mol): -1460.0151501561
Atomization energy at 298.15 K (kcal/mol): -1467.946863916
Atomization enthalpy at 298.15 K (kcal/mol): -1475.650791909
Atomization free energy at 298.15 K (kcal/mol): -1363.648593026