Molecule SMILES: O=C1CC2C(O1)C2C#N
Rotational constants A, B, C (GHz): 2.61851, 1.62144, 1.33566
Dipole moment mu (Debye): 6.2927
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 960.2615
Zero-point vibrational energy (Hartree): 0.101981
Internal energy at 0 K (Hartree): -436.724982
Internal energy at 298.15 K (Hartree): -436.717859
Enthalpy at 298.15 K (Hartree): -436.716915
Free energy at 298.15 K (Hartree): -436.757002
Heat capacity at 298.15 K (cal/mol K): 26.651
Atomization energy at 0 K (kcal/mol): -1524.8255346941
Atomization energy at 298.15 K (kcal/mol): -1532.799291557
Atomization enthalpy at 298.15 K (kcal/mol): -1540.50321955
Atomization free energy at 298.15 K (kcal/mol): -1428.526748536