Molecule SMILES: CC(C)CC(O)C#N
Rotational constants A, B, C (GHz): 3.75819, 1.02515, 0.96194
Dipole moment mu (Debye): 3.5656
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.3003
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1285.6529
Zero-point vibrational energy (Hartree): 0.163365
Internal energy at 0 K (Hartree): -365.081232
Internal energy at 298.15 K (Hartree): -365.071514
Enthalpy at 298.15 K (Hartree): -365.07057
Free energy at 298.15 K (Hartree): -365.116239
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -1787.8716599131
Atomization energy at 298.15 K (kcal/mol): -1798.659794641
Atomization enthalpy at 298.15 K (kcal/mol): -1809.329330168
Atomization free energy at 298.15 K (kcal/mol): -1662.7174998991