Molecule SMILES: CCOC=NC1CC1C
Rotational constants A, B, C (GHz): 4.98571, 0.58128, 0.54912
Dipole moment mu (Debye): 2.7428
Isotropic polarizability alpha (Bohr^3): 92.01
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 2115.5413
Zero-point vibrational energy (Hartree): 0.19167
Internal energy at 0 K (Hartree): -404.3389
Internal energy at 298.15 K (Hartree): -404.328256
Enthalpy at 298.15 K (Hartree): -404.327312
Free energy at 298.15 K (Hartree): -404.37665
Heat capacity at 298.15 K (cal/mol K): 37.476
Atomization energy at 0 K (kcal/mol): -2045.369978063
Atomization energy at 298.15 K (kcal/mol): -2058.243325198
Atomization enthalpy at 298.15 K (kcal/mol): -2070.691221231
Atomization free energy at 298.15 K (kcal/mol): -1899.438995059