Molecule SMILES: CCC(O)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.99439, 1.01313, 0.83445
Dipole moment mu (Debye): 2.3619
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1385.7141
Zero-point vibrational energy (Hartree): 0.160448
Internal energy at 0 K (Hartree): -419.252142
Internal energy at 298.15 K (Hartree): -419.243204
Enthalpy at 298.15 K (Hartree): -419.24226
Free energy at 298.15 K (Hartree): -419.286274
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1842.667000811
Atomization energy at 298.15 K (kcal/mol): -1853.944592559
Atomization enthalpy at 298.15 K (kcal/mol): -1864.613500577
Atomization free energy at 298.15 K (kcal/mol): -1714.214025984