Molecule SMILES: COC1OC=NC11CC1
Rotational constants A, B, C (GHz): 2.55949, 1.5873, 1.11977
Dipole moment mu (Debye): 2.0434
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1114.8338
Zero-point vibrational energy (Hartree): 0.147702
Internal energy at 0 K (Hartree): -439.080424
Internal energy at 298.15 K (Hartree): -439.07214
Enthalpy at 298.15 K (Hartree): -439.071196
Free energy at 298.15 K (Hartree): -439.113593
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1747.1833488441
Atomization energy at 298.15 K (kcal/mol): -1757.982778734
Atomization enthalpy at 298.15 K (kcal/mol): -1768.058690747
Atomization free energy at 298.15 K (kcal/mol): -1624.863646983