Molecule SMILES: CC(C)C(=O)OCC#N
Rotational constants A, B, C (GHz): 3.2716, 0.90546, 0.82926
Dipole moment mu (Debye): 3.8632
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1447.0911
Zero-point vibrational energy (Hartree): 0.145156
Internal energy at 0 K (Hartree): -439.13549
Internal energy at 298.15 K (Hartree): -439.125301
Enthalpy at 298.15 K (Hartree): -439.124357
Free energy at 298.15 K (Hartree): -439.172931
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -1781.7377594381
Atomization energy at 298.15 K (kcal/mol): -1791.341784683
Atomization enthalpy at 298.15 K (kcal/mol): -1801.417696696
Atomization free energy at 298.15 K (kcal/mol): -1662.098776025