Molecule SMILES: C1C(CC1=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.20124, 0.92596, 0.8212
Dipole moment mu (Debye): 1.594
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.099
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1311.7878
Zero-point vibrational energy (Hartree): 0.098689
Internal energy at 0 K (Hartree): -436.709154
Internal energy at 298.15 K (Hartree): -436.700703
Enthalpy at 298.15 K (Hartree): -436.699758
Free energy at 298.15 K (Hartree): -436.743824
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1514.8933222421
Atomization energy at 298.15 K (kcal/mol): -1522.033747153
Atomization enthalpy at 298.15 K (kcal/mol): -1529.737047637
Atomization free energy at 298.15 K (kcal/mol): -1420.2574349341