Molecule SMILES: CC1CC(COC=N)O1
Rotational constants A, B, C (GHz): 3.42757, 0.87126, 0.76233
Dipole moment mu (Debye): 4.748
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1535.7082
Zero-point vibrational energy (Hartree): 0.169807
Internal energy at 0 K (Hartree): -440.267741
Internal energy at 298.15 K (Hartree): -440.258168
Enthalpy at 298.15 K (Hartree): -440.257224
Free energy at 298.15 K (Hartree): -440.303505
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1864.3838322831
Atomization energy at 298.15 K (kcal/mol): -1876.1515085601
Atomization enthalpy at 298.15 K (kcal/mol): -1887.4134125831
Atomization free energy at 298.15 K (kcal/mol): -1730.321554505