Molecule SMILES: CC(=O)C(C)(C)CC#N
Rotational constants A, B, C (GHz): 3.01899, 1.04015, 0.94121
Dipole moment mu (Debye): 4.0022
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1322.1907
Zero-point vibrational energy (Hartree): 0.167362
Internal energy at 0 K (Hartree): -403.196033
Internal energy at 298.15 K (Hartree): -403.185404
Enthalpy at 298.15 K (Hartree): -403.18446
Free energy at 298.15 K (Hartree): -403.231826
Heat capacity at 298.15 K (cal/mol K): 38.071
Atomization energy at 0 K (kcal/mol): -1956.0622696741
Atomization energy at 298.15 K (kcal/mol): -1967.167923956
Atomization enthalpy at 298.15 K (kcal/mol): -1978.429827979
Atomization free energy at 298.15 K (kcal/mol): -1822.274213329