Molecule SMILES: CN=COC1C2CCC12
Rotational constants A, B, C (GHz): 4.23915, 0.84872, 0.82164
Dipole moment mu (Debye): 2.9038
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1505.6325
Zero-point vibrational energy (Hartree): 0.170306
Internal energy at 0 K (Hartree): -403.109056
Internal energy at 298.15 K (Hartree): -403.100053
Enthalpy at 298.15 K (Hartree): -403.099108
Free energy at 298.15 K (Hartree): -403.143941
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1901.483419381
Atomization energy at 298.15 K (kcal/mol): -1913.609403297
Atomization enthalpy at 298.15 K (kcal/mol): -1924.870679811
Atomization free energy at 298.15 K (kcal/mol): -1767.125584864