Molecule SMILES: CC(C)COCC#N
Rotational constants A, B, C (GHz): 5.84217, 0.80519, 0.7398
Dipole moment mu (Debye): 4.4906
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1527.2001
Zero-point vibrational energy (Hartree): 0.163122
Internal energy at 0 K (Hartree): -365.070819
Internal energy at 298.15 K (Hartree): -365.061103
Enthalpy at 298.15 K (Hartree): -365.060159
Free energy at 298.15 K (Hartree): -365.106168
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1781.337408696
Atomization energy at 298.15 K (kcal/mol): -1792.1267984421
Atomization enthalpy at 298.15 K (kcal/mol): -1802.796333969
Atomization free energy at 298.15 K (kcal/mol): -1656.3978567601