Molecule SMILES: O=C1C2CC1C(O2)C#N
Rotational constants A, B, C (GHz): 4.22119, 1.20332, 1.18259
Dipole moment mu (Debye): 2.1597
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1029.7849
Zero-point vibrational energy (Hartree): 0.10143
Internal energy at 0 K (Hartree): -436.67331
Internal energy at 298.15 K (Hartree): -436.666246
Enthalpy at 298.15 K (Hartree): -436.665301
Free energy at 298.15 K (Hartree): -436.705063
Heat capacity at 298.15 K (cal/mol K): 26.643
Atomization energy at 0 K (kcal/mol): -1492.4008896461
Atomization energy at 298.15 K (kcal/mol): -1500.41166954
Atomization enthalpy at 298.15 K (kcal/mol): -1508.114970024
Atomization free energy at 298.15 K (kcal/mol): -1395.9345585851