Molecule SMILES: CCN1C2CC1C2OC
Rotational constants A, B, C (GHz): 2.17329, 1.42387, 1.00654
Dipole moment mu (Debye): 1.8295
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1294.5593
Zero-point vibrational energy (Hartree): 0.192956
Internal energy at 0 K (Hartree): -404.254907
Internal energy at 298.15 K (Hartree): -404.245513
Enthalpy at 298.15 K (Hartree): -404.244569
Free energy at 298.15 K (Hartree): -404.289666
Heat capacity at 298.15 K (cal/mol K): 35.057
Atomization energy at 0 K (kcal/mol): -1992.663614626
Atomization energy at 298.15 K (kcal/mol): -2006.3213480111
Atomization enthalpy at 298.15 K (kcal/mol): -2018.769244044
Atomization free energy at 298.15 K (kcal/mol): -1844.855752203