Molecule SMILES: CC(CCC#N)CC=O
Rotational constants A, B, C (GHz): 5.48161, 0.55852, 0.52721
Dipole moment mu (Debye): 2.3342
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1997.7038
Zero-point vibrational energy (Hartree): 0.168249
Internal energy at 0 K (Hartree): -403.181496
Internal energy at 298.15 K (Hartree): -403.170922
Enthalpy at 298.15 K (Hartree): -403.169978
Free energy at 298.15 K (Hartree): -403.218802
Heat capacity at 298.15 K (cal/mol K): 36.235
Atomization energy at 0 K (kcal/mol): -1946.940171341
Atomization energy at 298.15 K (kcal/mol): -1958.0803386181
Atomization enthalpy at 298.15 K (kcal/mol): -1969.342242641
Atomization free energy at 298.15 K (kcal/mol): -1814.101536113