Molecule SMILES: CC(=O)Oc1c[nH]nn1
Rotational constants A, B, C (GHz): 5.16649, 1.04166, 0.87155
Dipole moment mu (Debye): 2.6918
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1246.9504
Zero-point vibrational energy (Hartree): 0.101019
Internal energy at 0 K (Hartree): -470.033146
Internal energy at 298.15 K (Hartree): -470.025165
Enthalpy at 298.15 K (Hartree): -470.024221
Free energy at 298.15 K (Hartree): -470.066944
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1420.6502555681
Atomization energy at 298.15 K (kcal/mol): -1428.084354691
Atomization enthalpy at 298.15 K (kcal/mol): -1435.788282684
Atomization free energy at 298.15 K (kcal/mol): -1324.850966574