Molecule SMILES: CC(C=O)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.52051, 1.07277, 1.03465
Dipole moment mu (Debye): 2.0659
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1213.7791
Zero-point vibrational energy (Hartree): 0.136331
Internal energy at 0 K (Hartree): -418.060511
Internal energy at 298.15 K (Hartree): -418.051861
Enthalpy at 298.15 K (Hartree): -418.050917
Free energy at 298.15 K (Hartree): -418.095383
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1722.7594435461
Atomization energy at 298.15 K (kcal/mol): -1732.440652398
Atomization enthalpy at 298.15 K (kcal/mol): -1741.923568406
Atomization free energy at 298.15 K (kcal/mol): -1608.141787151