Molecule SMILES: CCC(CCC#N)C=O
Rotational constants A, B, C (GHz): 2.98947, 0.75394, 0.6323
Dipole moment mu (Debye): 4.2952
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1749.0143
Zero-point vibrational energy (Hartree): 0.16828
Internal energy at 0 K (Hartree): -403.18256
Internal energy at 298.15 K (Hartree): -403.171909
Enthalpy at 298.15 K (Hartree): -403.170965
Free energy at 298.15 K (Hartree): -403.219965
Heat capacity at 298.15 K (cal/mol K): 36.358
Atomization energy at 0 K (kcal/mol): -1947.6078409171
Atomization energy at 298.15 K (kcal/mol): -1958.6996900011
Atomization enthalpy at 298.15 K (kcal/mol): -1969.961594024
Atomization free energy at 298.15 K (kcal/mol): -1814.8313290801