Molecule SMILES: c1c(oc(n1)CC=O)N
Rotational constants A, B, C (GHz): 3.81401, 0.97396, 0.82401
Dipole moment mu (Debye): 3.2071
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1339.0401
Zero-point vibrational energy (Hartree): 0.11215
Internal energy at 0 K (Hartree): -453.983478
Internal energy at 298.15 K (Hartree): -453.974946
Enthalpy at 298.15 K (Hartree): -453.974001
Free energy at 298.15 K (Hartree): -454.018135
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1538.0873099
Atomization energy at 298.15 K (kcal/mol): -1546.064831817
Atomization enthalpy at 298.15 K (kcal/mol): -1554.361128306
Atomization free energy at 298.15 K (kcal/mol): -1436.44967717