Molecule SMILES: CC(C)CC(=O)C#N
Rotational constants A, B, C (GHz): 4.21275, 1.06968, 0.94792
Dipole moment mu (Debye): 3.6157
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1241.6736
Zero-point vibrational energy (Hartree): 0.139462
Internal energy at 0 K (Hartree): -363.895049
Internal energy at 298.15 K (Hartree): -363.885828
Enthalpy at 298.15 K (Hartree): -363.884884
Free energy at 298.15 K (Hartree): -363.929465
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1671.38277168
Atomization energy at 298.15 K (kcal/mol): -1680.7056728931
Atomization enthalpy at 298.15 K (kcal/mol): -1690.18921641
Atomization free energy at 298.15 K (kcal/mol): -1559.2287156191