Molecule SMILES: CCC(C#N)C1CC1O
Rotational constants A, B, C (GHz): 2.27819, 1.1265, 0.88594
Dipole moment mu (Debye): 5.1817
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1391.7077
Zero-point vibrational energy (Hartree): 0.169506
Internal energy at 0 K (Hartree): -403.149643
Internal energy at 298.15 K (Hartree): -403.139642
Enthalpy at 298.15 K (Hartree): -403.138698
Free energy at 298.15 K (Hartree): -403.185087
Heat capacity at 298.15 K (cal/mol K): 36.197
Atomization energy at 0 K (kcal/mol): -1926.9521271641
Atomization energy at 298.15 K (kcal/mol): -1938.451857098
Atomization enthalpy at 298.15 K (kcal/mol): -1949.713761121
Atomization free energy at 298.15 K (kcal/mol): -1792.945070178