Molecule SMILES: CC(O)C1=CC=NC=C1
Rotational constants A, B, C (GHz): 3.58173, 1.14362, 0.95883
Dipole moment mu (Debye): 3.6685
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1242.5095
Zero-point vibrational energy (Hartree): 0.149148
Internal energy at 0 K (Hartree): -402.007909
Internal energy at 298.15 K (Hartree): -401.999617
Enthalpy at 298.15 K (Hartree): -401.998673
Free energy at 298.15 K (Hartree): -402.041258
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1838.3553864721
Atomization energy at 298.15 K (kcal/mol): -1849.150423799
Atomization enthalpy at 298.15 K (kcal/mol): -1859.226335812
Atomization free energy at 298.15 K (kcal/mol): -1716.4046599031