Molecule SMILES: COC1C2CCC1N2C
Rotational constants A, B, C (GHz): 3.5, 1.20946, 1.15099
Dipole moment mu (Debye): 0.7861
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1201.2854
Zero-point vibrational energy (Hartree): 0.195138
Internal energy at 0 K (Hartree): -404.311463
Internal energy at 298.15 K (Hartree): -404.302721
Enthalpy at 298.15 K (Hartree): -404.301777
Free energy at 298.15 K (Hartree): -404.344691
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -2028.1530136301
Atomization energy at 298.15 K (kcal/mol): -2042.2198828831
Atomization enthalpy at 298.15 K (kcal/mol): -2054.667778916
Atomization free energy at 298.15 K (kcal/mol): -1879.3844349281