Molecule SMILES: CC1CCCOC(=N)C1
Rotational constants A, B, C (GHz): 1.98465, 1.73447, 1.09718
Dipole moment mu (Debye): 3.2133
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1190.9744
Zero-point vibrational energy (Hartree): 0.196646
Internal energy at 0 K (Hartree): -404.372885
Internal energy at 298.15 K (Hartree): -404.364096
Enthalpy at 298.15 K (Hartree): -404.363152
Free energy at 298.15 K (Hartree): -404.406747
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -2066.6958714281
Atomization energy at 298.15 K (kcal/mol): -2080.7332477581
Atomization enthalpy at 298.15 K (kcal/mol): -2093.181143791
Atomization free energy at 298.15 K (kcal/mol): -1918.3251334321