Molecule SMILES: COC(C)C1=CON=C1
Rotational constants A, B, C (GHz): 3.76839, 1.0152, 0.84859
Dipole moment mu (Debye): 3.9851
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1356.4974
Zero-point vibrational energy (Hartree): 0.146744
Internal energy at 0 K (Hartree): -439.067654
Internal energy at 298.15 K (Hartree): -439.058697
Enthalpy at 298.15 K (Hartree): -439.057753
Free energy at 298.15 K (Hartree): -439.102355
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1739.1700589141
Atomization energy at 298.15 K (kcal/mol): -1749.547175247
Atomization enthalpy at 298.15 K (kcal/mol): -1759.62308726
Atomization free energy at 298.15 K (kcal/mol): -1617.8117008411