Molecule SMILES: CC(O)CCC#N
Rotational constants A, B, C (GHz): 7.00683, 1.14697, 1.04479
Dipole moment mu (Debye): 4.0705
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1088.6368
Zero-point vibrational energy (Hartree): 0.135535
Internal energy at 0 K (Hartree): -325.799404
Internal energy at 298.15 K (Hartree): -325.791167
Enthalpy at 298.15 K (Hartree): -325.790223
Free energy at 298.15 K (Hartree): -325.832138
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1515.212724323
Atomization energy at 298.15 K (kcal/mol): -1524.263914139
Atomization enthalpy at 298.15 K (kcal/mol): -1533.15508916
Atomization free energy at 298.15 K (kcal/mol): -1411.130316529