Molecule SMILES: O=CC(=O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.02947, 1.83289, 1.10101
Dipole moment mu (Debye): 4.1235
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.1231
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1046.4377
Zero-point vibrational energy (Hartree): 0.087422
Internal energy at 0 K (Hartree): -452.734044
Internal energy at 298.15 K (Hartree): -452.725605
Enthalpy at 298.15 K (Hartree): -452.724661
Free energy at 298.15 K (Hartree): -452.767924
Heat capacity at 298.15 K (cal/mol K): 29.113
Atomization energy at 0 K (kcal/mol): -1381.9078499081
Atomization energy at 298.15 K (kcal/mol): -1388.166624674
Atomization enthalpy at 298.15 K (kcal/mol): -1395.2775566621
Atomization free energy at 298.15 K (kcal/mol): -1293.153604457