Molecule SMILES: CCC(CC)C(=O)C#N
Rotational constants A, B, C (GHz): 1.71623, 1.30202, 0.86518
Dipole moment mu (Debye): 3.7601
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1419.7967
Zero-point vibrational energy (Hartree): 0.168328
Internal energy at 0 K (Hartree): -403.181595
Internal energy at 298.15 K (Hartree): -403.170924
Enthalpy at 298.15 K (Hartree): -403.16998
Free energy at 298.15 K (Hartree): -403.218246
Heat capacity at 298.15 K (cal/mol K): 37.03
Atomization energy at 0 K (kcal/mol): -1947.0022947321
Atomization energy at 298.15 K (kcal/mol): -1958.0815936361
Atomization enthalpy at 298.15 K (kcal/mol): -1969.343497659
Atomization free energy at 298.15 K (kcal/mol): -1813.7526411091