Molecule SMILES: CC1(CCCC1=O)C#N
Rotational constants A, B, C (GHz): 1.97628, 1.63524, 1.38955
Dipole moment mu (Debye): 4.5345
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1063.841
Zero-point vibrational energy (Hartree): 0.147459
Internal energy at 0 K (Hartree): -402.003738
Internal energy at 298.15 K (Hartree): -401.99496
Enthalpy at 298.15 K (Hartree): -401.994016
Free energy at 298.15 K (Hartree): -402.03727
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -1835.7380464331
Atomization energy at 298.15 K (kcal/mol): -1846.2281143861
Atomization enthalpy at 298.15 K (kcal/mol): -1856.304026399
Atomization free energy at 298.15 K (kcal/mol): -1713.9021540111