Molecule SMILES: CCN1CC11COC1C
Rotational constants A, B, C (GHz): 3.0188, 1.03601, 0.95966
Dipole moment mu (Debye): 1.7605
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1378.9699
Zero-point vibrational energy (Hartree): 0.192519
Internal energy at 0 K (Hartree): -404.304159
Internal energy at 298.15 K (Hartree): -404.294432
Enthalpy at 298.15 K (Hartree): -404.293488
Free energy at 298.15 K (Hartree): -404.338992
Heat capacity at 298.15 K (cal/mol K): 35.91
Atomization energy at 0 K (kcal/mol): -2023.5696878941
Atomization energy at 298.15 K (kcal/mol): -2037.018460782
Atomization enthalpy at 298.15 K (kcal/mol): -2049.466356815
Atomization free energy at 298.15 K (kcal/mol): -1875.8082611371