Molecule SMILES: CC(C)(C)C(=O)CC#N
Rotational constants A, B, C (GHz): 3.08692, 0.95646, 0.88031
Dipole moment mu (Debye): 5.8627
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1408.9952
Zero-point vibrational energy (Hartree): 0.167248
Internal energy at 0 K (Hartree): -403.189536
Internal energy at 298.15 K (Hartree): -403.178928
Enthalpy at 298.15 K (Hartree): -403.177984
Free energy at 298.15 K (Hartree): -403.225653
Heat capacity at 298.15 K (cal/mol K): 38.101
Atomization energy at 0 K (kcal/mol): -1951.985343701
Atomization energy at 298.15 K (kcal/mol): -1963.1041756721
Atomization enthalpy at 298.15 K (kcal/mol): -1974.366079695
Atomization free energy at 298.15 K (kcal/mol): -1818.4006002721