Molecule SMILES: CC1C(C)N1C1CC1O
Rotational constants A, B, C (GHz): 2.60881, 1.14631, 0.9861
Dipole moment mu (Debye): 3.2405
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1327.6835
Zero-point vibrational energy (Hartree): 0.192558
Internal energy at 0 K (Hartree): -404.299445
Internal energy at 298.15 K (Hartree): -404.289631
Enthalpy at 298.15 K (Hartree): -404.288687
Free energy at 298.15 K (Hartree): -404.334295
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -2020.611610468
Atomization energy at 298.15 K (kcal/mol): -2034.005790073
Atomization enthalpy at 298.15 K (kcal/mol): -2046.453686106
Atomization free energy at 298.15 K (kcal/mol): -1872.860851364