Molecule SMILES: COC(C)=NCC1CO1
Rotational constants A, B, C (GHz): 3.466, 0.87275, 0.79594
Dipole moment mu (Debye): 1.3488
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1510.2166
Zero-point vibrational energy (Hartree): 0.168772
Internal energy at 0 K (Hartree): -440.264684
Internal energy at 298.15 K (Hartree): -440.254642
Enthalpy at 298.15 K (Hartree): -440.253697
Free energy at 298.15 K (Hartree): -440.300472
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -1862.46553727
Atomization energy at 298.15 K (kcal/mol): -1873.9389118261
Atomization enthalpy at 298.15 K (kcal/mol): -1885.20018834
Atomization free energy at 298.15 K (kcal/mol): -1728.4183197081