Molecule SMILES: CC1CN=C(CCO)O1
Rotational constants A, B, C (GHz): 4.71644, 0.77188, 0.70505
Dipole moment mu (Debye): 1.3034
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1634.0189
Zero-point vibrational energy (Hartree): 0.17039
Internal energy at 0 K (Hartree): -440.309514
Internal energy at 298.15 K (Hartree): -440.299768
Enthalpy at 298.15 K (Hartree): -440.298823
Free energy at 298.15 K (Hartree): -440.345557
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1890.59676574
Atomization energy at 298.15 K (kcal/mol): -1902.25588296
Atomization enthalpy at 298.15 K (kcal/mol): -1913.517159474
Atomization free energy at 298.15 K (kcal/mol): -1756.709562973