Molecule SMILES: CC(C)CC(C=O)C#N
Rotational constants A, B, C (GHz): 2.02687, 1.01384, 0.80967
Dipole moment mu (Debye): 2.8859
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1507.0637
Zero-point vibrational energy (Hartree): 0.16787
Internal energy at 0 K (Hartree): -403.180003
Internal energy at 298.15 K (Hartree): -403.169335
Enthalpy at 298.15 K (Hartree): -403.168391
Free energy at 298.15 K (Hartree): -403.217062
Heat capacity at 298.15 K (cal/mol K): 36.97
Atomization energy at 0 K (kcal/mol): -1946.0033004041
Atomization energy at 298.15 K (kcal/mol): -1957.0844818351
Atomization enthalpy at 298.15 K (kcal/mol): -1968.346385858
Atomization free energy at 298.15 K (kcal/mol): -1813.0096704531