Molecule SMILES: COC1CC1N1CC1C
Rotational constants A, B, C (GHz): 2.48596, 1.24591, 1.04352
Dipole moment mu (Debye): 1.7705
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1285.2591
Zero-point vibrational energy (Hartree): 0.192623
Internal energy at 0 K (Hartree): -404.281899
Internal energy at 298.15 K (Hartree): -404.27215
Enthalpy at 298.15 K (Hartree): -404.271206
Free energy at 298.15 K (Hartree): -404.316467
Heat capacity at 298.15 K (cal/mol K): 36.351
Atomization energy at 0 K (kcal/mol): -2009.6013375541
Atomization energy at 298.15 K (kcal/mol): -2023.0363052441
Atomization enthalpy at 298.15 K (kcal/mol): -2035.484201277
Atomization free energy at 298.15 K (kcal/mol): -1861.6736209121