Molecule SMILES: CCC(O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.68865, 0.98711, 0.85702
Dipole moment mu (Debye): 5.4667
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1435.5189
Zero-point vibrational energy (Hartree): 0.169575
Internal energy at 0 K (Hartree): -403.15375
Internal energy at 298.15 K (Hartree): -403.143769
Enthalpy at 298.15 K (Hartree): -403.142825
Free energy at 298.15 K (Hartree): -403.189142
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -1929.5293066271
Atomization energy at 298.15 K (kcal/mol): -1941.0415867411
Atomization enthalpy at 298.15 K (kcal/mol): -1952.303490764
Atomization free energy at 298.15 K (kcal/mol): -1795.489619173