Molecule SMILES: CC(=O)N1CC2OC2C1
Rotational constants A, B, C (GHz): 3.57657, 1.2287, 1.01589
Dipole moment mu (Debye): 3.8754
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1176.0926
Zero-point vibrational energy (Hartree): 0.147885
Internal energy at 0 K (Hartree): -439.107243
Internal energy at 298.15 K (Hartree): -439.098931
Enthalpy at 298.15 K (Hartree): -439.097987
Free energy at 298.15 K (Hartree): -439.140731
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1764.012512715
Atomization energy at 298.15 K (kcal/mol): -1774.794372353
Atomization enthalpy at 298.15 K (kcal/mol): -1784.870284366
Atomization free energy at 298.15 K (kcal/mol): -1641.892986225