Molecule SMILES: CCC1CC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.44048, 0.97234, 0.85414
Dipole moment mu (Debye): 5.2808
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1384.6357
Zero-point vibrational energy (Hartree): 0.146511
Internal energy at 0 K (Hartree): -401.977134
Internal energy at 298.15 K (Hartree): -401.967923
Enthalpy at 298.15 K (Hartree): -401.966979
Free energy at 298.15 K (Hartree): -402.011926
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1819.043796997
Atomization energy at 298.15 K (kcal/mol): -1829.2621535531
Atomization enthalpy at 298.15 K (kcal/mol): -1839.338065566
Atomization free energy at 298.15 K (kcal/mol): -1697.9985659151