Molecule SMILES: CC(=O)Oc1cn[nH]n1
Rotational constants A, B, C (GHz): 5.15071, 1.0433, 0.87225
Dipole moment mu (Debye): 1.7157
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1246.5212
Zero-point vibrational energy (Hartree): 0.101614
Internal energy at 0 K (Hartree): -470.037575
Internal energy at 298.15 K (Hartree): -470.029563
Enthalpy at 298.15 K (Hartree): -470.028619
Free energy at 298.15 K (Hartree): -470.071597
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1423.4294929291
Atomization energy at 298.15 K (kcal/mol): -1430.844139273
Atomization enthalpy at 298.15 K (kcal/mol): -1438.548067266
Atomization free energy at 298.15 K (kcal/mol): -1327.770765951