Molecule SMILES: CCN=C1CC(O1)(C)C
Rotational constants A, B, C (GHz): 3.88278, 0.81823, 0.80219
Dipole moment mu (Debye): 2.5585
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1605.0749
Zero-point vibrational energy (Hartree): 0.191783
Internal energy at 0 K (Hartree): -404.36788
Internal energy at 298.15 K (Hartree): -404.357599
Enthalpy at 298.15 K (Hartree): -404.356655
Free energy at 298.15 K (Hartree): -404.403907
Heat capacity at 298.15 K (cal/mol K): 37.66
Atomization energy at 0 K (kcal/mol): -2063.5551888831
Atomization energy at 298.15 K (kcal/mol): -2076.6563217851
Atomization enthalpy at 298.15 K (kcal/mol): -2089.104217818
Atomization free energy at 298.15 K (kcal/mol): -1916.543007872