Molecule SMILES: CN=C1OCC2(C)OC12
Rotational constants A, B, C (GHz): 4.2359, 1.1095, 0.99385
Dipole moment mu (Debye): 3.1278
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1246.4919
Zero-point vibrational energy (Hartree): 0.146561
Internal energy at 0 K (Hartree): -439.084329
Internal energy at 298.15 K (Hartree): -439.07557
Enthalpy at 298.15 K (Hartree): -439.074626
Free energy at 298.15 K (Hartree): -439.117928
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1749.6337714891
Atomization energy at 298.15 K (kcal/mol): -1760.135134604
Atomization enthalpy at 298.15 K (kcal/mol): -1770.211046617
Atomization free energy at 298.15 K (kcal/mol): -1627.583898498