Molecule SMILES: CC1OCC(C)N=CO1
Rotational constants A, B, C (GHz): 2.74594, 1.41433, 1.11787
Dipole moment mu (Debye): 1.5196
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1165.9887
Zero-point vibrational energy (Hartree): 0.171211
Internal energy at 0 K (Hartree): -440.298774
Internal energy at 298.15 K (Hartree): -440.289976
Enthalpy at 298.15 K (Hartree): -440.289032
Free energy at 298.15 K (Hartree): -440.332204
Heat capacity at 298.15 K (cal/mol K): 33.296
Atomization energy at 0 K (kcal/mol): -1883.8573190801
Atomization energy at 298.15 K (kcal/mol): -1896.1113148321
Atomization enthalpy at 298.15 K (kcal/mol): -1907.373218855
Atomization free energy at 298.15 K (kcal/mol): -1748.330435296