Molecule SMILES: CCC(C)(O)CCC#N
Rotational constants A, B, C (GHz): 3.8134, 0.71619, 0.69383
Dipole moment mu (Debye): 4.0617
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1708.007
Zero-point vibrational energy (Hartree): 0.19161
Internal energy at 0 K (Hartree): -404.377887
Internal energy at 298.15 K (Hartree): -404.366956
Enthalpy at 298.15 K (Hartree): -404.366011
Free energy at 298.15 K (Hartree): -404.414041
Heat capacity at 298.15 K (cal/mol K): 39.78
Atomization energy at 0 K (kcal/mol): -2069.8346714461
Atomization energy at 298.15 K (kcal/mol): -2082.5279234981
Atomization enthalpy at 298.15 K (kcal/mol): -2094.975192022
Atomization free energy at 298.15 K (kcal/mol): -1922.902184078