Molecule SMILES: CC(=N)OCC1CC1
Rotational constants A, B, C (GHz): 5.56475, 0.96058, 0.87202
Dipole moment mu (Debye): 1.2273
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1360.1515
Zero-point vibrational energy (Hartree): 0.164652
Internal energy at 0 K (Hartree): -365.062594
Internal energy at 298.15 K (Hartree): -365.053641
Enthalpy at 298.15 K (Hartree): -365.052696
Free energy at 298.15 K (Hartree): -365.097239
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1776.176147171
Atomization energy at 298.15 K (kcal/mol): -1787.444326284
Atomization enthalpy at 298.15 K (kcal/mol): -1798.113234302
Atomization free energy at 298.15 K (kcal/mol): -1650.794828899