Molecule SMILES: CCN1CC1CC1CO1
Rotational constants A, B, C (GHz): 2.6945, 1.01839, 0.80509
Dipole moment mu (Debye): 2.5688
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1494.757
Zero-point vibrational energy (Hartree): 0.192913
Internal energy at 0 K (Hartree): -404.293512
Internal energy at 298.15 K (Hartree): -404.283782
Enthalpy at 298.15 K (Hartree): -404.282838
Free energy at 298.15 K (Hartree): -404.329036
Heat capacity at 298.15 K (cal/mol K): 35.545
Atomization energy at 0 K (kcal/mol): -2016.8885995711
Atomization energy at 298.15 K (kcal/mol): -2030.335489932
Atomization enthalpy at 298.15 K (kcal/mol): -2042.783385965
Atomization free energy at 298.15 K (kcal/mol): -1869.560781533