Molecule SMILES: CCC(C)(C#N)C(C)=O
Rotational constants A, B, C (GHz): 1.93387, 1.40509, 1.12178
Dipole moment mu (Debye): 1.8633
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1230.3618
Zero-point vibrational energy (Hartree): 0.167351
Internal energy at 0 K (Hartree): -403.193636
Internal energy at 298.15 K (Hartree): -403.182831
Enthalpy at 298.15 K (Hartree): -403.181887
Free energy at 298.15 K (Hartree): -403.229848
Heat capacity at 298.15 K (cal/mol K): 38.239
Atomization energy at 0 K (kcal/mol): -1954.5581306011
Atomization energy at 298.15 K (kcal/mol): -1965.5533432991
Atomization enthalpy at 298.15 K (kcal/mol): -1976.815247322
Atomization free energy at 298.15 K (kcal/mol): -1821.0330005271