Molecule SMILES: ON=C1C(O)COC1=N
Rotational constants A, B, C (GHz): 2.35415, 1.5999, 1.07123
Dipole moment mu (Debye): 2.4662
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1088.3471
Zero-point vibrational energy (Hartree): 0.112621
Internal energy at 0 K (Hartree): -491.041005
Internal energy at 298.15 K (Hartree): -491.032793
Enthalpy at 298.15 K (Hartree): -491.031849
Free energy at 298.15 K (Hartree): -491.074156
Heat capacity at 298.15 K (cal/mol K): 30.284
Atomization energy at 0 K (kcal/mol): -1437.51016738
Atomization energy at 298.15 K (kcal/mol): -1445.687864668
Atomization enthalpy at 298.15 K (kcal/mol): -1453.9847886661
Atomization free energy at 298.15 K (kcal/mol): -1334.671482424