Molecule SMILES: CC(O)C1NC1CO
Rotational constants A, B, C (GHz): 3.83352, 1.14487, 1.00035
Dipole moment mu (Debye): 3.2717
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1211.3104
Zero-point vibrational energy (Hartree): 0.164468
Internal energy at 0 K (Hartree): -402.162946
Internal energy at 298.15 K (Hartree): -402.153635
Enthalpy at 298.15 K (Hartree): -402.152691
Free energy at 298.15 K (Hartree): -402.197499
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1702.472077576
Atomization energy at 298.15 K (kcal/mol): -1713.514980958
Atomization enthalpy at 298.15 K (kcal/mol): -1724.184516485
Atomization free energy at 298.15 K (kcal/mol): -1576.777004804