Molecule SMILES: CC(C)(CC#N)OC=O
Rotational constants A, B, C (GHz): 2.17705, 1.17177, 0.92926
Dipole moment mu (Debye): 6.229
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1307.856
Zero-point vibrational energy (Hartree): 0.144159
Internal energy at 0 K (Hartree): -439.128635
Internal energy at 298.15 K (Hartree): -439.11855
Enthalpy at 298.15 K (Hartree): -439.117606
Free energy at 298.15 K (Hartree): -439.163921
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -1777.436185243
Atomization energy at 298.15 K (kcal/mol): -1787.1054714241
Atomization enthalpy at 298.15 K (kcal/mol): -1797.1813834371
Atomization free energy at 298.15 K (kcal/mol): -1656.4449199351