Molecule SMILES: OC1CC1(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.33282, 1.49244, 1.05668
Dipole moment mu (Debye): 4.6413
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1156.0771
Zero-point vibrational energy (Hartree): 0.145105
Internal energy at 0 K (Hartree): -439.030172
Internal energy at 298.15 K (Hartree): -439.021144
Enthalpy at 298.15 K (Hartree): -439.0202
Free energy at 298.15 K (Hartree): -439.064216
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -1715.6497665761
Atomization energy at 298.15 K (kcal/mol): -1725.9823297701
Atomization enthalpy at 298.15 K (kcal/mol): -1736.058241783
Atomization free energy at 298.15 K (kcal/mol): -1593.8791350901