Molecule SMILES: CCC(O)CC#N
Rotational constants A, B, C (GHz): 7.20734, 1.27962, 1.16323
Dipole moment mu (Debye): 4.9708
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1009.8534
Zero-point vibrational energy (Hartree): 0.135337
Internal energy at 0 K (Hartree): -325.796704
Internal energy at 298.15 K (Hartree): -325.788371
Enthalpy at 298.15 K (Hartree): -325.787427
Free energy at 298.15 K (Hartree): -325.829447
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1513.518450023
Atomization energy at 298.15 K (kcal/mol): -1522.509398975
Atomization enthalpy at 298.15 K (kcal/mol): -1531.400573996
Atomization free energy at 298.15 K (kcal/mol): -1409.44168981