Molecule SMILES: CC(O)C1CN1C(C)=O
Rotational constants A, B, C (GHz): 2.55095, 1.34169, 1.11836
Dipole moment mu (Debye): 2.5074
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1193.6873
Zero-point vibrational energy (Hartree): 0.169172
Internal energy at 0 K (Hartree): -440.295364
Internal energy at 298.15 K (Hartree): -440.285584
Enthalpy at 298.15 K (Hartree): -440.28464
Free energy at 298.15 K (Hartree): -440.330066
Heat capacity at 298.15 K (cal/mol K): 35.823
Atomization energy at 0 K (kcal/mol): -1881.7175133901
Atomization energy at 298.15 K (kcal/mol): -1893.355295304
Atomization enthalpy at 298.15 K (kcal/mol): -1904.617199327
Atomization free energy at 298.15 K (kcal/mol): -1746.9888210541