Molecule SMILES: CC1(C2CO2)C2CCN12
Rotational constants A, B, C (GHz): 3.48071, 1.24828, 1.12461
Dipole moment mu (Debye): 2.6797
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1160.2453
Zero-point vibrational energy (Hartree): 0.170815
Internal energy at 0 K (Hartree): -403.07547
Internal energy at 298.15 K (Hartree): -403.067098
Enthalpy at 298.15 K (Hartree): -403.066154
Free energy at 298.15 K (Hartree): -403.10838
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1880.4079021071
Atomization energy at 298.15 K (kcal/mol): -1892.929844202
Atomization enthalpy at 298.15 K (kcal/mol): -1904.191748225
Atomization free energy at 298.15 K (kcal/mol): -1744.810737315