Molecule SMILES: CC(CO)CCC#N
Rotational constants A, B, C (GHz): 5.83654, 0.77391, 0.71458
Dipole moment mu (Debye): 3.982
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1530.5518
Zero-point vibrational energy (Hartree): 0.163933
Internal energy at 0 K (Hartree): -365.080938
Internal energy at 298.15 K (Hartree): -365.071178
Enthalpy at 298.15 K (Hartree): -365.070234
Free energy at 298.15 K (Hartree): -365.116145
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -1787.6871722671
Atomization energy at 298.15 K (kcal/mol): -1798.448951617
Atomization enthalpy at 298.15 K (kcal/mol): -1809.118487144
Atomization free energy at 298.15 K (kcal/mol): -1662.658514053