Molecule SMILES: C1N=COC2C3OC3C12
Rotational constants A, B, C (GHz): 3.11735, 1.80393, 1.45707
Dipole moment mu (Debye): 3.2732
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 901.2484
Zero-point vibrational energy (Hartree): 0.126607
Internal energy at 0 K (Hartree): -437.846818
Internal energy at 298.15 K (Hartree): -437.840132
Enthalpy at 298.15 K (Hartree): -437.839187
Free energy at 298.15 K (Hartree): -437.878398
Heat capacity at 298.15 K (cal/mol K): 25.9
Atomization energy at 0 K (kcal/mol): -1600.936101304
Atomization energy at 298.15 K (kcal/mol): -1610.961185088
Atomization enthalpy at 298.15 K (kcal/mol): -1619.850477582
Atomization free energy at 298.15 K (kcal/mol): -1490.990249414