Molecule SMILES: CN=COC1CCC1C
Rotational constants A, B, C (GHz): 3.90622, 0.77408, 0.70343
Dipole moment mu (Debye): 2.725
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1706.9232
Zero-point vibrational energy (Hartree): 0.19258
Internal energy at 0 K (Hartree): -404.338843
Internal energy at 298.15 K (Hartree): -404.328736
Enthalpy at 298.15 K (Hartree): -404.327792
Free energy at 298.15 K (Hartree): -404.375057
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -2045.33421005
Atomization energy at 298.15 K (kcal/mol): -2058.544529518
Atomization enthalpy at 298.15 K (kcal/mol): -2070.992425551
Atomization free energy at 298.15 K (kcal/mol): -1898.439373222