Molecule SMILES: C1CC1OC(=O)N2CC2
Rotational constants A, B, C (GHz): 4.44788, 0.92814, 0.82356
Dipole moment mu (Debye): 2.1844
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1418.85
Zero-point vibrational energy (Hartree): 0.146768
Internal energy at 0 K (Hartree): -439.073239
Internal energy at 298.15 K (Hartree): -439.064417
Enthalpy at 298.15 K (Hartree): -439.063472
Free energy at 298.15 K (Hartree): -439.108513
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1742.6746966791
Atomization energy at 298.15 K (kcal/mol): -1753.136526727
Atomization enthalpy at 298.15 K (kcal/mol): -1763.211811231
Atomization free energy at 298.15 K (kcal/mol): -1621.6759012631