Molecule SMILES: CC1(O)CC1COC=N
Rotational constants A, B, C (GHz): 4.74361, 0.65789, 0.6334
Dipole moment mu (Debye): 3.6458
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1791.1088
Zero-point vibrational energy (Hartree): 0.16822
Internal energy at 0 K (Hartree): -440.262619
Internal energy at 298.15 K (Hartree): -440.25233
Enthalpy at 298.15 K (Hartree): -440.251386
Free energy at 298.15 K (Hartree): -440.299136
Heat capacity at 298.15 K (cal/mol K): 36.639
Atomization energy at 0 K (kcal/mol): -1861.169731185
Atomization energy at 298.15 K (kcal/mol): -1872.4881110181
Atomization enthalpy at 298.15 K (kcal/mol): -1883.750015041
Atomization free energy at 298.15 K (kcal/mol): -1727.5799676841