Molecule SMILES: CC1CCN=C(C)O1
Rotational constants A, B, C (GHz): 3.1431, 1.87494, 1.24431
Dipole moment mu (Debye): 1.9314
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1012.412
Zero-point vibrational energy (Hartree): 0.165971
Internal energy at 0 K (Hartree): -365.099992
Internal energy at 298.15 K (Hartree): -365.091818
Enthalpy at 298.15 K (Hartree): -365.090874
Free energy at 298.15 K (Hartree): -365.132357
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1799.643728753
Atomization energy at 298.15 K (kcal/mol): -1811.400737377
Atomization enthalpy at 298.15 K (kcal/mol): -1822.070272904
Atomization free energy at 298.15 K (kcal/mol): -1672.8316899611