Molecule SMILES: CC(C)C(O)CC#N
Rotational constants A, B, C (GHz): 3.99428, 1.1285, 0.93342
Dipole moment mu (Debye): 5.0529
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1248.1858
Zero-point vibrational energy (Hartree): 0.163406
Internal energy at 0 K (Hartree): -365.084509
Internal energy at 298.15 K (Hartree): -365.074859
Enthalpy at 298.15 K (Hartree): -365.073915
Free energy at 298.15 K (Hartree): -365.118955
Heat capacity at 298.15 K (cal/mol K): 34.542
Atomization energy at 0 K (kcal/mol): -1789.9280069061
Atomization energy at 298.15 K (kcal/mol): -1800.7588122461
Atomization enthalpy at 298.15 K (kcal/mol): -1811.428347773
Atomization free energy at 298.15 K (kcal/mol): -1664.4218143431