Molecule SMILES: CCC(CC(C)=O)C#N
Rotational constants A, B, C (GHz): 2.72231, 0.90817, 0.79472
Dipole moment mu (Debye): 4.9708
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1546.2469
Zero-point vibrational energy (Hartree): 0.167893
Internal energy at 0 K (Hartree): -403.196591
Internal energy at 298.15 K (Hartree): -403.185868
Enthalpy at 298.15 K (Hartree): -403.184924
Free energy at 298.15 K (Hartree): -403.233704
Heat capacity at 298.15 K (cal/mol K): 37.054
Atomization energy at 0 K (kcal/mol): -1956.4124196961
Atomization energy at 298.15 K (kcal/mol): -1967.4590881321
Atomization enthalpy at 298.15 K (kcal/mol): -1978.720992155
Atomization free energy at 298.15 K (kcal/mol): -1823.4526752311