Molecule SMILES: C1CC1(C=O)N2CC2
Rotational constants A, B, C (GHz): 3.36296, 1.72631, 1.3885
Dipole moment mu (Debye): 2.2588
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 934.7353
Zero-point vibrational energy (Hartree): 0.140986
Internal energy at 0 K (Hartree): -363.819809
Internal energy at 298.15 K (Hartree): -363.812042
Enthalpy at 298.15 K (Hartree): -363.811098
Free energy at 298.15 K (Hartree): -363.851952
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1624.1689945201
Atomization energy at 298.15 K (kcal/mol): -1634.404293819
Atomization enthalpy at 298.15 K (kcal/mol): -1643.887837336
Atomization free energy at 298.15 K (kcal/mol): -1510.5886105021