Molecule SMILES: CC1CCCOC(C)=N1
Rotational constants A, B, C (GHz): 2.12519, 1.55679, 0.96385
Dipole moment mu (Debye): 1.7029
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1292.6628
Zero-point vibrational energy (Hartree): 0.194386
Internal energy at 0 K (Hartree): -404.375111
Internal energy at 298.15 K (Hartree): -404.365795
Enthalpy at 298.15 K (Hartree): -404.364851
Free energy at 298.15 K (Hartree): -404.409042
Heat capacity at 298.15 K (cal/mol K): 35.446
Atomization energy at 0 K (kcal/mol): -2068.0927064621
Atomization energy at 298.15 K (kcal/mol): -2081.7993855491
Atomization enthalpy at 298.15 K (kcal/mol): -2094.247281582
Atomization free energy at 298.15 K (kcal/mol): -1919.7652665871