Molecule SMILES: COC1CC1C1CN1C
Rotational constants A, B, C (GHz): 2.53418, 1.19393, 1.01508
Dipole moment mu (Debye): 2.6657
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1307.8642
Zero-point vibrational energy (Hartree): 0.193021
Internal energy at 0 K (Hartree): -404.281281
Internal energy at 298.15 K (Hartree): -404.271495
Enthalpy at 298.15 K (Hartree): -404.27055
Free energy at 298.15 K (Hartree): -404.316182
Heat capacity at 298.15 K (cal/mol K): 36.096
Atomization energy at 0 K (kcal/mol): -2009.213536992
Atomization energy at 298.15 K (kcal/mol): -2022.6252868491
Atomization enthalpy at 298.15 K (kcal/mol): -2035.072555373
Atomization free energy at 298.15 K (kcal/mol): -1861.4947808471