Molecule SMILES: CN=COC1CCC1
Rotational constants A, B, C (GHz): 7.96752, 0.8376, 0.79946
Dipole moment mu (Debye): 2.8186
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1475.3603
Zero-point vibrational energy (Hartree): 0.164591
Internal energy at 0 K (Hartree): -365.048488
Internal energy at 298.15 K (Hartree): -365.039808
Enthalpy at 298.15 K (Hartree): -365.038864
Free energy at 298.15 K (Hartree): -365.082852
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1767.324505217
Atomization energy at 298.15 K (kcal/mol): -1778.763994287
Atomization enthalpy at 298.15 K (kcal/mol): -1789.433529814
Atomization free energy at 298.15 K (kcal/mol): -1641.766856916