Molecule SMILES: CC1CC2(CO2)C(=O)N1
Rotational constants A, B, C (GHz): 2.54791, 1.55133, 1.16336
Dipole moment mu (Debye): 4.2427
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1098.0938
Zero-point vibrational energy (Hartree): 0.14817
Internal energy at 0 K (Hartree): -439.11371
Internal energy at 298.15 K (Hartree): -439.105413
Enthalpy at 298.15 K (Hartree): -439.104469
Free energy at 298.15 K (Hartree): -439.146902
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1768.0706134181
Atomization energy at 298.15 K (kcal/mol): -1778.861885691
Atomization enthalpy at 298.15 K (kcal/mol): -1788.937797704
Atomization free energy at 298.15 K (kcal/mol): -1645.7653442641