Molecule SMILES: CC1(CC2OC12)OC=N
Rotational constants A, B, C (GHz): 3.7883, 1.07566, 0.99589
Dipole moment mu (Debye): 2.5464
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1226.5896
Zero-point vibrational energy (Hartree): 0.145723
Internal energy at 0 K (Hartree): -439.039218
Internal energy at 298.15 K (Hartree): -439.030607
Enthalpy at 298.15 K (Hartree): -439.029663
Free energy at 298.15 K (Hartree): -439.072604
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1721.3262129901
Atomization energy at 298.15 K (kcal/mol): -1731.920447437
Atomization enthalpy at 298.15 K (kcal/mol): -1741.9963594501
Atomization free energy at 298.15 K (kcal/mol): -1599.142680582