Molecule SMILES: CCC(O)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.94675, 0.96235, 0.79923
Dipole moment mu (Debye): 2.6507
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1445.9815
Zero-point vibrational energy (Hartree): 0.171659
Internal energy at 0 K (Hartree): -403.186614
Internal energy at 298.15 K (Hartree): -403.177382
Enthalpy at 298.15 K (Hartree): -403.176438
Free energy at 298.15 K (Hartree): -403.221122
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -1950.1517624031
Atomization energy at 298.15 K (kcal/mol): -1962.1340467581
Atomization enthalpy at 298.15 K (kcal/mol): -1973.395950781
Atomization free energy at 298.15 K (kcal/mol): -1815.557356993