Molecule SMILES: O=C1C=CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.17395, 1.52909, 1.11385
Dipole moment mu (Debye): 5.9996
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.1373
Electronic spatial extent r2 (Bohr^2): 1029.0029
Zero-point vibrational energy (Hartree): 0.101296
Internal energy at 0 K (Hartree): -436.689657
Internal energy at 298.15 K (Hartree): -436.682315
Enthalpy at 298.15 K (Hartree): -436.681371
Free energy at 298.15 K (Hartree): -436.721696
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1502.6587792691
Atomization energy at 298.15 K (kcal/mol): -1510.495111661
Atomization enthalpy at 298.15 K (kcal/mol): -1518.199039654
Atomization free energy at 298.15 K (kcal/mol): -1406.371915782