Molecule SMILES: CCC1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.02925, 1.38556, 0.93005
Dipole moment mu (Debye): 5.1704
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1281.6876
Zero-point vibrational energy (Hartree): 0.146204
Internal energy at 0 K (Hartree): -401.975842
Internal energy at 298.15 K (Hartree): -401.96667
Enthalpy at 298.15 K (Hartree): -401.965726
Free energy at 298.15 K (Hartree): -402.010488
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1818.2330553691
Atomization energy at 298.15 K (kcal/mol): -1828.4758847761
Atomization enthalpy at 298.15 K (kcal/mol): -1838.551796789
Atomization free energy at 298.15 K (kcal/mol): -1697.0962079731