Molecule SMILES: CC(C(N)=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.421, 1.20756, 1.17569
Dipole moment mu (Debye): 4.2874
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1201.3635
Zero-point vibrational energy (Hartree): 0.168848
Internal energy at 0 K (Hartree): -440.306702
Internal energy at 298.15 K (Hartree): -440.296492
Enthalpy at 298.15 K (Hartree): -440.295548
Free energy at 298.15 K (Hartree): -440.342263
Heat capacity at 298.15 K (cal/mol K): 37.777
Atomization energy at 0 K (kcal/mol): -1888.832210432
Atomization energy at 298.15 K (kcal/mol): -1900.200163476
Atomization enthalpy at 298.15 K (kcal/mol): -1911.462067499
Atomization free energy at 298.15 K (kcal/mol): -1754.642548327