Molecule SMILES: CCOC1=NC(C)CC1
Rotational constants A, B, C (GHz): 3.67637, 0.87899, 0.74184
Dipole moment mu (Debye): 0.799
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1617.7194
Zero-point vibrational energy (Hartree): 0.194248
Internal energy at 0 K (Hartree): -404.386027
Internal energy at 298.15 K (Hartree): -404.376328
Enthalpy at 298.15 K (Hartree): -404.375383
Free energy at 298.15 K (Hartree): -404.421131
Heat capacity at 298.15 K (cal/mol K): 35.564
Atomization energy at 0 K (kcal/mol): -2074.942594706
Atomization energy at 298.15 K (kcal/mol): -2088.408937846
Atomization enthalpy at 298.15 K (kcal/mol): -2100.85620637
Atomization free energy at 298.15 K (kcal/mol): -1927.351222888