Molecule SMILES: CCC(CCC=O)C#N
Rotational constants A, B, C (GHz): 3.17993, 0.70469, 0.60434
Dipole moment mu (Debye): 3.4623
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1825.0495
Zero-point vibrational energy (Hartree): 0.168467
Internal energy at 0 K (Hartree): -403.183288
Internal energy at 298.15 K (Hartree): -403.172701
Enthalpy at 298.15 K (Hartree): -403.171757
Free energy at 298.15 K (Hartree): -403.220406
Heat capacity at 298.15 K (cal/mol K): 36.217
Atomization energy at 0 K (kcal/mol): -1948.0646674691
Atomization energy at 298.15 K (kcal/mol): -1959.1966771291
Atomization enthalpy at 298.15 K (kcal/mol): -1970.458581152
Atomization free energy at 298.15 K (kcal/mol): -1815.1080605491