Molecule SMILES: CCCOC=NC1CC1
Rotational constants A, B, C (GHz): 9.64287, 0.46276, 0.46155
Dipole moment mu (Debye): 2.7842
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 2470.7617
Zero-point vibrational energy (Hartree): 0.19214
Internal energy at 0 K (Hartree): -404.335946
Internal energy at 298.15 K (Hartree): -404.325432
Enthalpy at 298.15 K (Hartree): -404.324488
Free energy at 298.15 K (Hartree): -404.373209
Heat capacity at 298.15 K (cal/mol K): 36.872
Atomization energy at 0 K (kcal/mol): -2043.516316477
Atomization energy at 298.15 K (kcal/mol): -2056.471239782
Atomization enthalpy at 298.15 K (kcal/mol): -2068.919135815
Atomization free energy at 298.15 K (kcal/mol): -1897.27973659