Molecule SMILES: CCC(CC#N)C(C)=O
Rotational constants A, B, C (GHz): 2.22407, 1.04772, 0.84203
Dipole moment mu (Debye): 3.6596
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1440.7893
Zero-point vibrational energy (Hartree): 0.168205
Internal energy at 0 K (Hartree): -403.194415
Internal energy at 298.15 K (Hartree): -403.183776
Enthalpy at 298.15 K (Hartree): -403.182832
Free energy at 298.15 K (Hartree): -403.231103
Heat capacity at 298.15 K (cal/mol K): 36.971
Atomization energy at 0 K (kcal/mol): -1955.046960112
Atomization energy at 298.15 K (kcal/mol): -1966.1463393041
Atomization enthalpy at 298.15 K (kcal/mol): -1977.408243327
Atomization free energy at 298.15 K (kcal/mol): -1821.8205243221