Molecule SMILES: CC(C=O)N1CC1CO
Rotational constants A, B, C (GHz): 2.01709, 1.58708, 1.06917
Dipole moment mu (Debye): 1.8309
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1192.3505
Zero-point vibrational energy (Hartree): 0.169157
Internal energy at 0 K (Hartree): -440.254311
Internal energy at 298.15 K (Hartree): -440.244691
Enthalpy at 298.15 K (Hartree): -440.243747
Free energy at 298.15 K (Hartree): -440.288622
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1855.956386413
Atomization energy at 298.15 K (kcal/mol): -1867.694569767
Atomization enthalpy at 298.15 K (kcal/mol): -1878.95647379
Atomization free energy at 298.15 K (kcal/mol): -1720.982338058