Molecule SMILES: COC(=O)N1CC1
Rotational constants A, B, C (GHz): 6.30379, 1.91604, 1.56163
Dipole moment mu (Debye): 2.2184
Isotropic polarizability alpha (Bohr^3): 55.3
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 784.5381
Zero-point vibrational energy (Hartree): 0.112985
Internal energy at 0 K (Hartree): -361.717972
Internal energy at 298.15 K (Hartree): -361.710635
Enthalpy at 298.15 K (Hartree): -361.709691
Free energy at 298.15 K (Hartree): -361.749881
Heat capacity at 298.15 K (cal/mol K): 24.717
Atomization energy at 0 K (kcal/mol): -1327.780178586
Atomization energy at 298.15 K (kcal/mol): -1335.618393505
Atomization enthalpy at 298.15 K (kcal/mol): -1343.323576516
Atomization free energy at 298.15 K (kcal/mol): -1236.295013967