Molecule SMILES: CCC(O)C1=CN=CN1
Rotational constants A, B, C (GHz): 4.08209, 0.97509, 0.81513
Dipole moment mu (Debye): 2.4506
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1406.888
Zero-point vibrational energy (Hartree): 0.160636
Internal energy at 0 K (Hartree): -419.24902
Internal energy at 298.15 K (Hartree): -419.240073
Enthalpy at 298.15 K (Hartree): -419.239129
Free energy at 298.15 K (Hartree): -419.283243
Heat capacity at 298.15 K (cal/mol K): 33.037
Atomization energy at 0 K (kcal/mol): -1840.707917713
Atomization energy at 298.15 K (kcal/mol): -1851.97986188
Atomization enthalpy at 298.15 K (kcal/mol): -1862.648769898
Atomization free energy at 298.15 K (kcal/mol): -1712.3120462051