Molecule SMILES: C1COCOC(=N1)CO
Rotational constants A, B, C (GHz): 3.32276, 1.17921, 0.91074
Dipole moment mu (Debye): 3.0542
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1254.3858
Zero-point vibrational energy (Hartree): 0.148576
Internal energy at 0 K (Hartree): -476.222176
Internal energy at 298.15 K (Hartree): -476.213792
Enthalpy at 298.15 K (Hartree): -476.212848
Free energy at 298.15 K (Hartree): -476.255567
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1699.458151849
Atomization energy at 298.15 K (kcal/mol): -1710.19420333
Atomization enthalpy at 298.15 K (kcal/mol): -1720.270115343
Atomization free energy at 298.15 K (kcal/mol): -1577.021733314