Molecule SMILES: CC(=O)C(O)CCC#N
Rotational constants A, B, C (GHz): 3.43511, 0.7491, 0.65522
Dipole moment mu (Debye): 3.9708
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1656.112
Zero-point vibrational energy (Hartree): 0.144917
Internal energy at 0 K (Hartree): -439.12528
Internal energy at 298.15 K (Hartree): -439.11517
Enthalpy at 298.15 K (Hartree): -439.114226
Free energy at 298.15 K (Hartree): -439.161484
Heat capacity at 298.15 K (cal/mol K): 35.142
Atomization energy at 0 K (kcal/mol): -1775.330892548
Atomization energy at 298.15 K (kcal/mol): -1784.984491004
Atomization enthalpy at 298.15 K (kcal/mol): -1795.060403017
Atomization free energy at 298.15 K (kcal/mol): -1654.915680502