Molecule SMILES: CCCCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.66888, 0.84719, 0.71691
Dipole moment mu (Debye): 2.885
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1674.9215
Zero-point vibrational energy (Hartree): 0.192398
Internal energy at 0 K (Hartree): -404.34263
Internal energy at 298.15 K (Hartree): -404.332298
Enthalpy at 298.15 K (Hartree): -404.331354
Free energy at 298.15 K (Hartree): -404.37877
Heat capacity at 298.15 K (cal/mol K): 37.061
Atomization energy at 0 K (kcal/mol): -2047.7105866331
Atomization energy at 298.15 K (kcal/mol): -2060.7797165761
Atomization enthalpy at 298.15 K (kcal/mol): -2073.227612609
Atomization free energy at 298.15 K (kcal/mol): -1900.7693141391