Molecule SMILES: OC1CC(C1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.73195, 1.166, 0.9405
Dipole moment mu (Debye): 4.2483
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1227.6666
Zero-point vibrational energy (Hartree): 0.122487
Internal energy at 0 K (Hartree): -437.887457
Internal energy at 298.15 K (Hartree): -437.878596
Enthalpy at 298.15 K (Hartree): -437.877652
Free energy at 298.15 K (Hartree): -437.921442
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1626.4374395551
Atomization energy at 298.15 K (kcal/mol): -1635.097691264
Atomization enthalpy at 298.15 K (kcal/mol): -1643.987611267
Atomization free energy at 298.15 K (kcal/mol): -1518.00074681