Molecule SMILES: COC1CCOC(=N)O1
Rotational constants A, B, C (GHz): 2.48773, 1.53876, 1.06484
Dipole moment mu (Debye): 3.6251
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1145.1451
Zero-point vibrational energy (Hartree): 0.148207
Internal energy at 0 K (Hartree): -476.233761
Internal energy at 298.15 K (Hartree): -476.225221
Enthalpy at 298.15 K (Hartree): -476.224277
Free energy at 298.15 K (Hartree): -476.267935
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1706.7278436141
Atomization energy at 298.15 K (kcal/mol): -1717.366003691
Atomization enthalpy at 298.15 K (kcal/mol): -1727.441915704
Atomization free energy at 298.15 K (kcal/mol): -1584.782764626