Molecule SMILES: CCC(O)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.9809, 0.98283, 0.84804
Dipole moment mu (Debye): 3.8687
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1386.3003
Zero-point vibrational energy (Hartree): 0.160232
Internal energy at 0 K (Hartree): -419.233097
Internal energy at 298.15 K (Hartree): -419.22399
Enthalpy at 298.15 K (Hartree): -419.223046
Free energy at 298.15 K (Hartree): -419.267767
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1830.716091906
Atomization energy at 298.15 K (kcal/mol): -1841.887634633
Atomization enthalpy at 298.15 K (kcal/mol): -1852.556542651
Atomization free energy at 298.15 K (kcal/mol): -1702.600716921