Molecule SMILES: CC12CCN1C1CC21O
Rotational constants A, B, C (GHz): 2.48693, 1.85721, 1.3801
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1008.9233
Zero-point vibrational energy (Hartree): 0.170497
Internal energy at 0 K (Hartree): -403.078379
Internal energy at 298.15 K (Hartree): -403.07017
Enthalpy at 298.15 K (Hartree): -403.069226
Free energy at 298.15 K (Hartree): -403.110327
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1882.233325788
Atomization energy at 298.15 K (kcal/mol): -1894.8575518501
Atomization enthalpy at 298.15 K (kcal/mol): -1906.119455873
Atomization free energy at 298.15 K (kcal/mol): -1746.032497338