Molecule SMILES: OC1C2CC(=O)C12C#N
Rotational constants A, B, C (GHz): 2.23837, 1.60507, 1.21221
Dipole moment mu (Debye): 4.5905
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1030.9582
Zero-point vibrational energy (Hartree): 0.100191
Internal energy at 0 K (Hartree): -436.68253
Internal energy at 298.15 K (Hartree): -436.674635
Enthalpy at 298.15 K (Hartree): -436.673691
Free energy at 298.15 K (Hartree): -436.715105
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1498.1865226261
Atomization energy at 298.15 K (kcal/mol): -1505.6758425411
Atomization enthalpy at 298.15 K (kcal/mol): -1513.379770534
Atomization free energy at 298.15 K (kcal/mol): -1402.2360039631