Molecule SMILES: CC(C)C(C#N)C(C)=O
Rotational constants A, B, C (GHz): 1.87841, 1.44808, 0.93701
Dipole moment mu (Debye): 3.4491
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1320.349
Zero-point vibrational energy (Hartree): 0.167469
Internal energy at 0 K (Hartree): -403.193547
Internal energy at 298.15 K (Hartree): -403.182807
Enthalpy at 298.15 K (Hartree): -403.181862
Free energy at 298.15 K (Hartree): -403.229918
Heat capacity at 298.15 K (cal/mol K): 37.753
Atomization energy at 0 K (kcal/mol): -1954.5022823001
Atomization energy at 298.15 K (kcal/mol): -1965.5382830831
Atomization enthalpy at 298.15 K (kcal/mol): -1976.799559597
Atomization free energy at 298.15 K (kcal/mol): -1821.0769261571