Molecule SMILES: CCC(C#N)C(=O)CC
Rotational constants A, B, C (GHz): 2.52182, 1.03736, 0.7686
Dipole moment mu (Debye): 2.0154
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1522.0366
Zero-point vibrational energy (Hartree): 0.167963
Internal energy at 0 K (Hartree): -403.194736
Internal energy at 298.15 K (Hartree): -403.184013
Enthalpy at 298.15 K (Hartree): -403.183069
Free energy at 298.15 K (Hartree): -403.231921
Heat capacity at 298.15 K (cal/mol K): 37.101
Atomization energy at 0 K (kcal/mol): -1955.248390501
Atomization energy at 298.15 K (kcal/mol): -1966.2950589371
Atomization enthalpy at 298.15 K (kcal/mol): -1977.55696296
Atomization free energy at 298.15 K (kcal/mol): -1822.333826684