Molecule SMILES: CC1CC(=N)OC1C
Rotational constants A, B, C (GHz): 3.37205, 1.7261, 1.30596
Dipole moment mu (Debye): 3.3554
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 989.2033
Zero-point vibrational energy (Hartree): 0.166203
Internal energy at 0 K (Hartree): -365.099741
Internal energy at 298.15 K (Hartree): -365.091678
Enthalpy at 298.15 K (Hartree): -365.090734
Free energy at 298.15 K (Hartree): -365.131931
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1799.486223994
Atomization energy at 298.15 K (kcal/mol): -1811.312886117
Atomization enthalpy at 298.15 K (kcal/mol): -1821.982421644
Atomization free energy at 298.15 K (kcal/mol): -1672.5643711271