Molecule SMILES: C1CC1C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.95916, 1.00126, 0.85192
Dipole moment mu (Debye): 4.6497
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.129
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1297.0938
Zero-point vibrational energy (Hartree): 0.099168
Internal energy at 0 K (Hartree): -436.699311
Internal energy at 298.15 K (Hartree): -436.690636
Enthalpy at 298.15 K (Hartree): -436.689692
Free energy at 298.15 K (Hartree): -436.733928
Heat capacity at 298.15 K (cal/mol K): 29.898
Atomization energy at 0 K (kcal/mol): -1508.7167511551
Atomization energy at 298.15 K (kcal/mol): -1515.71661405
Atomization enthalpy at 298.15 K (kcal/mol): -1523.420542043
Atomization free energy at 298.15 K (kcal/mol): -1414.04760587