Molecule SMILES: CCC(O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.25248, 1.32522, 0.93494
Dipole moment mu (Debye): 5.0622
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1285.7319
Zero-point vibrational energy (Hartree): 0.158164
Internal energy at 0 K (Hartree): -419.193601
Internal energy at 298.15 K (Hartree): -419.183772
Enthalpy at 298.15 K (Hartree): -419.182828
Free energy at 298.15 K (Hartree): -419.228483
Heat capacity at 298.15 K (cal/mol K): 35.586
Atomization energy at 0 K (kcal/mol): -1805.9319964421
Atomization energy at 298.15 K (kcal/mol): -1816.650477671
Atomization enthalpy at 298.15 K (kcal/mol): -1827.319385689
Atomization free energy at 298.15 K (kcal/mol): -1677.949653365