Molecule SMILES: CC(=N)OCC1(C)CC1
Rotational constants A, B, C (GHz): 3.434, 0.83718, 0.78551
Dipole moment mu (Debye): 1.2835
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1588.6916
Zero-point vibrational energy (Hartree): 0.192391
Internal energy at 0 K (Hartree): -404.355382
Internal energy at 298.15 K (Hartree): -404.345042
Enthalpy at 298.15 K (Hartree): -404.344098
Free energy at 298.15 K (Hartree): -404.391529
Heat capacity at 298.15 K (cal/mol K): 37.603
Atomization energy at 0 K (kcal/mol): -2055.712581401
Atomization energy at 298.15 K (kcal/mol): -2068.776691272
Atomization enthalpy at 298.15 K (kcal/mol): -2081.224587305
Atomization free energy at 298.15 K (kcal/mol): -1908.77570147