Molecule SMILES: CN=C1COC2CC2O1
Rotational constants A, B, C (GHz): 3.56932, 1.27917, 1.01812
Dipole moment mu (Debye): 2.4673
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1182.4896
Zero-point vibrational energy (Hartree): 0.147588
Internal energy at 0 K (Hartree): -439.063341
Internal energy at 298.15 K (Hartree): -439.055046
Enthalpy at 298.15 K (Hartree): -439.054102
Free energy at 298.15 K (Hartree): -439.096923
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1736.463612597
Atomization energy at 298.15 K (kcal/mol): -1747.256139888
Atomization enthalpy at 298.15 K (kcal/mol): -1757.332051901
Atomization free energy at 298.15 K (kcal/mol): -1614.403071953