Molecule SMILES: CC(C)CN=C1CCO1
Rotational constants A, B, C (GHz): 4.3643, 0.72338, 0.64716
Dipole moment mu (Debye): 2.2901
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1803.3625
Zero-point vibrational energy (Hartree): 0.192964
Internal energy at 0 K (Hartree): -404.353681
Internal energy at 298.15 K (Hartree): -404.343587
Enthalpy at 298.15 K (Hartree): -404.342643
Free energy at 298.15 K (Hartree): -404.3902
Heat capacity at 298.15 K (cal/mol K): 36.275
Atomization energy at 0 K (kcal/mol): -2054.645188592
Atomization energy at 298.15 K (kcal/mol): -2067.8636656771
Atomization enthalpy at 298.15 K (kcal/mol): -2080.31156171
Atomization free energy at 298.15 K (kcal/mol): -1907.941742009