Molecule SMILES: CC(O)C1=CN=CC=N1
Rotational constants A, B, C (GHz): 3.58175, 1.21962, 0.99083
Dipole moment mu (Debye): 1.5224
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1188.9747
Zero-point vibrational energy (Hartree): 0.137389
Internal energy at 0 K (Hartree): -418.057376
Internal energy at 298.15 K (Hartree): -418.049354
Enthalpy at 298.15 K (Hartree): -418.048409
Free energy at 298.15 K (Hartree): -418.090653
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1720.792202831
Atomization energy at 298.15 K (kcal/mol): -1730.867487335
Atomization enthalpy at 298.15 K (kcal/mol): -1740.349775834
Atomization free energy at 298.15 K (kcal/mol): -1605.1736695811