Molecule SMILES: c1c(cncn1)CC=O
Rotational constants A, B, C (GHz): 4.3485, 0.97509, 0.86634
Dipole moment mu (Debye): 1.8805
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1283.204
Zero-point vibrational energy (Hartree): 0.113791
Internal energy at 0 K (Hartree): -416.865308
Internal energy at 298.15 K (Hartree): -416.857576
Enthalpy at 298.15 K (Hartree): -416.856632
Free energy at 298.15 K (Hartree): -416.899528
Heat capacity at 298.15 K (cal/mol K): 27.127
Atomization energy at 0 K (kcal/mol): -1600.6104241331
Atomization energy at 298.15 K (kcal/mol): -1609.090580759
Atomization enthalpy at 298.15 K (kcal/mol): -1617.387504757
Atomization free energy at 298.15 K (kcal/mol): -1498.954593642