Molecule SMILES: CCC1COC(C)=NC1
Rotational constants A, B, C (GHz): 4.07536, 0.9365, 0.80233
Dipole moment mu (Debye): 1.8912
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1502.7548
Zero-point vibrational energy (Hartree): 0.194582
Internal energy at 0 K (Hartree): -404.382634
Internal energy at 298.15 K (Hartree): -404.373034
Enthalpy at 298.15 K (Hartree): -404.37209
Free energy at 298.15 K (Hartree): -404.417219
Heat capacity at 298.15 K (cal/mol K): 35.431
Atomization energy at 0 K (kcal/mol): -2072.8134566691
Atomization energy at 298.15 K (kcal/mol): -2086.3419232001
Atomization enthalpy at 298.15 K (kcal/mol): -2098.789819233
Atomization free energy at 298.15 K (kcal/mol): -1924.89640768