Molecule SMILES: C1OC1C1CCC2CN12
Rotational constants A, B, C (GHz): 3.39084, 1.36983, 1.17656
Dipole moment mu (Debye): 1.3343
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1104.3785
Zero-point vibrational energy (Hartree): 0.172998
Internal energy at 0 K (Hartree): -403.106984
Internal energy at 298.15 K (Hartree): -403.099272
Enthalpy at 298.15 K (Hartree): -403.098327
Free energy at 298.15 K (Hartree): -403.139397
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1900.1832207331
Atomization energy at 298.15 K (kcal/mol): -1913.119318768
Atomization enthalpy at 298.15 K (kcal/mol): -1924.380595282
Atomization free energy at 298.15 K (kcal/mol): -1764.274183968