Molecule SMILES: CCC(C)C(O)C#N
Rotational constants A, B, C (GHz): 3.48431, 1.23995, 0.9818
Dipole moment mu (Debye): 3.4102
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1206.5033
Zero-point vibrational energy (Hartree): 0.163438
Internal energy at 0 K (Hartree): -365.081029
Internal energy at 298.15 K (Hartree): -365.071291
Enthalpy at 298.15 K (Hartree): -365.070347
Free energy at 298.15 K (Hartree): -365.115648
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1787.7442755861
Atomization energy at 298.15 K (kcal/mol): -1798.519860134
Atomization enthalpy at 298.15 K (kcal/mol): -1809.189395661
Atomization free energy at 298.15 K (kcal/mol): -1662.3466420801