Molecule SMILES: CC(C)C(O)C#N
Rotational constants A, B, C (GHz): 3.72572, 2.0929, 1.42755
Dipole moment mu (Debye): 3.3111
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2987
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 848.3348
Zero-point vibrational energy (Hartree): 0.13506
Internal energy at 0 K (Hartree): -325.793904
Internal energy at 298.15 K (Hartree): -325.785563
Enthalpy at 298.15 K (Hartree): -325.784619
Free energy at 298.15 K (Hartree): -325.826204
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1511.761424823
Atomization energy at 298.15 K (kcal/mol): -1520.7473537031
Atomization enthalpy at 298.15 K (kcal/mol): -1529.638528724
Atomization free energy at 298.15 K (kcal/mol): -1407.4066781231