Molecule SMILES: CC(C)N=C1CCO1
Rotational constants A, B, C (GHz): 4.08937, 1.29976, 1.2783
Dipole moment mu (Debye): 2.0981
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1079.974
Zero-point vibrational energy (Hartree): 0.164818
Internal energy at 0 K (Hartree): -365.063925
Internal energy at 298.15 K (Hartree): -365.055271
Enthalpy at 298.15 K (Hartree): -365.054327
Free energy at 298.15 K (Hartree): -365.09732
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1777.01136165
Atomization energy at 298.15 K (kcal/mol): -1788.467165954
Atomization enthalpy at 298.15 K (kcal/mol): -1799.136701481
Atomization free energy at 298.15 K (kcal/mol): -1650.845657128