Molecule SMILES: C1CC(C1)(C=O)N2CC2
Rotational constants A, B, C (GHz): 2.60758, 1.41264, 1.17056
Dipole moment mu (Debye): 1.8072
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1145.5708
Zero-point vibrational energy (Hartree): 0.170074
Internal energy at 0 K (Hartree): -403.108043
Internal energy at 298.15 K (Hartree): -403.099292
Enthalpy at 298.15 K (Hartree): -403.098348
Free energy at 298.15 K (Hartree): -403.141627
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1900.8477527641
Atomization energy at 298.15 K (kcal/mol): -1913.131868948
Atomization enthalpy at 298.15 K (kcal/mol): -1924.393772971
Atomization free energy at 298.15 K (kcal/mol): -1765.6735290381