Molecule SMILES: COC1CCC11CN1C
Rotational constants A, B, C (GHz): 2.24563, 1.40079, 1.03206
Dipole moment mu (Debye): 1.7571
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1271.3102
Zero-point vibrational energy (Hartree): 0.192894
Internal energy at 0 K (Hartree): -404.296334
Internal energy at 298.15 K (Hartree): -404.286707
Enthalpy at 298.15 K (Hartree): -404.285763
Free energy at 298.15 K (Hartree): -404.33077
Heat capacity at 298.15 K (cal/mol K): 35.807
Atomization energy at 0 K (kcal/mol): -2018.6594299691
Atomization energy at 298.15 K (kcal/mol): -2032.1709537571
Atomization enthalpy at 298.15 K (kcal/mol): -2044.61884979
Atomization free energy at 298.15 K (kcal/mol): -1870.648882139