Molecule SMILES: CC1(CO)N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.51227, 1.38257, 1.32894
Dipole moment mu (Debye): 3.0942
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1093.6651
Zero-point vibrational energy (Hartree): 0.170581
Internal energy at 0 K (Hartree): -440.19443
Internal energy at 298.15 K (Hartree): -440.18545
Enthalpy at 298.15 K (Hartree): -440.184506
Free energy at 298.15 K (Hartree): -440.227749
Heat capacity at 298.15 K (cal/mol K): 34.868
Atomization energy at 0 K (kcal/mol): -1818.3805199841
Atomization energy at 298.15 K (kcal/mol): -1830.520309098
Atomization enthalpy at 298.15 K (kcal/mol): -1841.782213121
Atomization free energy at 298.15 K (kcal/mol): -1682.7839827011