Molecule SMILES: N=COC1CC11CCC1
Rotational constants A, B, C (GHz): 2.87048, 1.09678, 0.91654
Dipole moment mu (Debye): 3.4233
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1338.8474
Zero-point vibrational energy (Hartree): 0.170285
Internal energy at 0 K (Hartree): -403.11526
Internal energy at 298.15 K (Hartree): -403.10622
Enthalpy at 298.15 K (Hartree): -403.105276
Free energy at 298.15 K (Hartree): -403.150094
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1905.376485217
Atomization energy at 298.15 K (kcal/mol): -1917.4792513
Atomization enthalpy at 298.15 K (kcal/mol): -1928.741155323
Atomization free energy at 298.15 K (kcal/mol): -1770.986647741