Molecule SMILES: CN=C1OCC(C)C1C
Rotational constants A, B, C (GHz): 3.1913, 1.13506, 0.92852
Dipole moment mu (Debye): 2.6122
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1357.9947
Zero-point vibrational energy (Hartree): 0.193913
Internal energy at 0 K (Hartree): -404.377645
Internal energy at 298.15 K (Hartree): -404.367686
Enthalpy at 298.15 K (Hartree): -404.366742
Free energy at 298.15 K (Hartree): -404.412895
Heat capacity at 298.15 K (cal/mol K): 36.226
Atomization energy at 0 K (kcal/mol): -2069.682814268
Atomization energy at 298.15 K (kcal/mol): -2082.986005068
Atomization enthalpy at 298.15 K (kcal/mol): -2095.433901101
Atomization free energy at 298.15 K (kcal/mol): -1922.183058764