Molecule SMILES: OC(C=O)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.75313, 1.04082, 0.95413
Dipole moment mu (Debye): 3.1792
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1233.3705
Zero-point vibrational energy (Hartree): 0.124728
Internal energy at 0 K (Hartree): -437.924715
Internal energy at 298.15 K (Hartree): -437.916547
Enthalpy at 298.15 K (Hartree): -437.915603
Free energy at 298.15 K (Hartree): -437.958316
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1649.8171698771
Atomization energy at 298.15 K (kcal/mol): -1658.912285323
Atomization enthalpy at 298.15 K (kcal/mol): -1667.802205326
Atomization free energy at 298.15 K (kcal/mol): -1541.139513676