Molecule SMILES: CCN1CC1C1COC1
Rotational constants A, B, C (GHz): 3.89667, 0.83814, 0.74652
Dipole moment mu (Debye): 1.7768
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1585.2883
Zero-point vibrational energy (Hartree): 0.193724
Internal energy at 0 K (Hartree): -404.291234
Internal energy at 298.15 K (Hartree): -404.281673
Enthalpy at 298.15 K (Hartree): -404.280728
Free energy at 298.15 K (Hartree): -404.326898
Heat capacity at 298.15 K (cal/mol K): 34.506
Atomization energy at 0 K (kcal/mol): -2015.459134069
Atomization energy at 298.15 K (kcal/mol): -2029.0120734511
Atomization enthalpy at 298.15 K (kcal/mol): -2041.459341975
Atomization free energy at 298.15 K (kcal/mol): -1868.2191672911