Molecule SMILES: CC1(CC1CO)N1CC1
Rotational constants A, B, C (GHz): 3.26399, 0.96965, 0.85529
Dipole moment mu (Debye): 0.8296
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1434.7782
Zero-point vibrational energy (Hartree): 0.192438
Internal energy at 0 K (Hartree): -404.291813
Internal energy at 298.15 K (Hartree): -404.281874
Enthalpy at 298.15 K (Hartree): -404.280929
Free energy at 298.15 K (Hartree): -404.326677
Heat capacity at 298.15 K (cal/mol K): 37.228
Atomization energy at 0 K (kcal/mol): -2015.8224617801
Atomization energy at 298.15 K (kcal/mol): -2029.1382027601
Atomization enthalpy at 298.15 K (kcal/mol): -2041.585471284
Atomization free energy at 298.15 K (kcal/mol): -1868.0804878021