Molecule SMILES: CC(C)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.62789, 1.74701, 1.38523
Dipole moment mu (Debye): 3.2651
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 996.9972
Zero-point vibrational energy (Hartree): 0.16265
Internal energy at 0 K (Hartree): -365.08555
Internal energy at 298.15 K (Hartree): -365.075862
Enthalpy at 298.15 K (Hartree): -365.074918
Free energy at 298.15 K (Hartree): -365.119136
Heat capacity at 298.15 K (cal/mol K): 35.656
Atomization energy at 0 K (kcal/mol): -1790.5812437751
Atomization energy at 298.15 K (kcal/mol): -1801.388203773
Atomization enthalpy at 298.15 K (kcal/mol): -1812.0577393
Atomization free energy at 298.15 K (kcal/mol): -1664.5353934721