Molecule SMILES: CC1N=COC1CCO
Rotational constants A, B, C (GHz): 3.13724, 0.96255, 0.79397
Dipole moment mu (Debye): 0.6313
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1450.1453
Zero-point vibrational energy (Hartree): 0.170987
Internal energy at 0 K (Hartree): -440.297614
Internal energy at 298.15 K (Hartree): -440.288144
Enthalpy at 298.15 K (Hartree): -440.287199
Free energy at 298.15 K (Hartree): -440.333207
Heat capacity at 298.15 K (cal/mol K): 34.017
Atomization energy at 0 K (kcal/mol): -1883.1294086401
Atomization energy at 298.15 K (kcal/mol): -1894.961718344
Atomization enthalpy at 298.15 K (kcal/mol): -1906.222994858
Atomization free energy at 298.15 K (kcal/mol): -1748.959826823