Molecule SMILES: CCC1(OCC1=O)C#N
Rotational constants A, B, C (GHz): 2.09018, 1.44821, 1.22539
Dipole moment mu (Debye): 3.7248
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1114.7563
Zero-point vibrational energy (Hartree): 0.121747
Internal energy at 0 K (Hartree): -437.892186
Internal energy at 298.15 K (Hartree): -437.883094
Enthalpy at 298.15 K (Hartree): -437.882149
Free energy at 298.15 K (Hartree): -437.926493
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1629.4049296161
Atomization energy at 298.15 K (kcal/mol): -1637.9202267461
Atomization enthalpy at 298.15 K (kcal/mol): -1646.8095192401
Atomization free energy at 298.15 K (kcal/mol): -1521.170294769