Molecule SMILES: CC(CO)C(C)C#N
Rotational constants A, B, C (GHz): 2.67754, 1.47204, 1.00616
Dipole moment mu (Debye): 3.2079
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1166.1048
Zero-point vibrational energy (Hartree): 0.163709
Internal energy at 0 K (Hartree): -365.081056
Internal energy at 298.15 K (Hartree): -365.071305
Enthalpy at 298.15 K (Hartree): -365.070361
Free energy at 298.15 K (Hartree): -365.115554
Heat capacity at 298.15 K (cal/mol K): 34.533
Atomization energy at 0 K (kcal/mol): -1787.761218329
Atomization energy at 298.15 K (kcal/mol): -1798.52864526
Atomization enthalpy at 298.15 K (kcal/mol): -1809.198180787
Atomization free energy at 298.15 K (kcal/mol): -1662.287656234