Molecule SMILES: CC1C(=N)OCC1(C)C
Rotational constants A, B, C (GHz): 2.36433, 1.47324, 1.22031
Dipole moment mu (Debye): 3.0494
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1160.7686
Zero-point vibrational energy (Hartree): 0.194094
Internal energy at 0 K (Hartree): -404.384947
Internal energy at 298.15 K (Hartree): -404.375504
Enthalpy at 298.15 K (Hartree): -404.37456
Free energy at 298.15 K (Hartree): -404.418517
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -2074.264884986
Atomization energy at 298.15 K (kcal/mol): -2087.89187043
Atomization enthalpy at 298.15 K (kcal/mol): -2100.339766463
Atomization free energy at 298.15 K (kcal/mol): -1925.710914362