Molecule SMILES: c1c(nc(o1)CC=O)N
Rotational constants A, B, C (GHz): 5.11843, 0.85727, 0.7937
Dipole moment mu (Debye): 3.5386
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1395.4282
Zero-point vibrational energy (Hartree): 0.112276
Internal energy at 0 K (Hartree): -453.98346
Internal energy at 298.15 K (Hartree): -453.974961
Enthalpy at 298.15 K (Hartree): -453.974017
Free energy at 298.15 K (Hartree): -454.018297
Heat capacity at 298.15 K (cal/mol K): 30.042
Atomization energy at 0 K (kcal/mol): -1538.076014738
Atomization energy at 298.15 K (kcal/mol): -1546.074244452
Atomization enthalpy at 298.15 K (kcal/mol): -1554.37116845
Atomization free energy at 298.15 K (kcal/mol): -1436.551333628