Molecule SMILES: CC1(O)CC1CN1CC1
Rotational constants A, B, C (GHz): 3.98641, 0.80006, 0.76884
Dipole moment mu (Debye): 2.2718
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1581.7396
Zero-point vibrational energy (Hartree): 0.192343
Internal energy at 0 K (Hartree): -404.29782
Internal energy at 298.15 K (Hartree): -404.288011
Enthalpy at 298.15 K (Hartree): -404.287067
Free energy at 298.15 K (Hartree): -404.332753
Heat capacity at 298.15 K (cal/mol K): 37.06
Atomization energy at 0 K (kcal/mol): -2019.5919083431
Atomization energy at 298.15 K (kcal/mol): -2032.989225493
Atomization enthalpy at 298.15 K (kcal/mol): -2045.437121526
Atomization free energy at 298.15 K (kcal/mol): -1871.8932324861