Molecule SMILES: CN1C2CCC12CCO
Rotational constants A, B, C (GHz): 3.07305, 0.96669, 0.86961
Dipole moment mu (Debye): 1.7999
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1438.2082
Zero-point vibrational energy (Hartree): 0.19322
Internal energy at 0 K (Hartree): -404.296964
Internal energy at 298.15 K (Hartree): -404.287212
Enthalpy at 298.15 K (Hartree): -404.286268
Free energy at 298.15 K (Hartree): -404.331926
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -2019.054760639
Atomization energy at 298.15 K (kcal/mol): -2032.4878458021
Atomization enthalpy at 298.15 K (kcal/mol): -2044.935741835
Atomization free energy at 298.15 K (kcal/mol): -1871.374282543