Molecule SMILES: CC1OC2C(=N)OC12C
Rotational constants A, B, C (GHz): 2.33556, 1.62101, 1.33815
Dipole moment mu (Debye): 3.4829
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1054.5505
Zero-point vibrational energy (Hartree): 0.146335
Internal energy at 0 K (Hartree): -439.068721
Internal energy at 298.15 K (Hartree): -439.060234
Enthalpy at 298.15 K (Hartree): -439.05929
Free energy at 298.15 K (Hartree): -439.101605
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1739.839611017
Atomization energy at 298.15 K (kcal/mol): -1750.51165658
Atomization enthalpy at 298.15 K (kcal/mol): -1760.587568593
Atomization free energy at 298.15 K (kcal/mol): -1617.341069091