Molecule SMILES: CC(CO)C1=CN=CN1
Rotational constants A, B, C (GHz): 2.68428, 1.32188, 0.92491
Dipole moment mu (Debye): 4.7424
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1255.0825
Zero-point vibrational energy (Hartree): 0.16102
Internal energy at 0 K (Hartree): -419.247563
Internal energy at 298.15 K (Hartree): -419.23877
Enthalpy at 298.15 K (Hartree): -419.237826
Free energy at 298.15 K (Hartree): -419.28122
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1839.7936371001
Atomization energy at 298.15 K (kcal/mol): -1851.162217653
Atomization enthalpy at 298.15 K (kcal/mol): -1861.831125671
Atomization free energy at 298.15 K (kcal/mol): -1711.0425954981