Molecule SMILES: CCC(CC1CO1)C#N
Rotational constants A, B, C (GHz): 3.16517, 0.91489, 0.7493
Dipole moment mu (Debye): 5.4151
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1544.8995
Zero-point vibrational energy (Hartree): 0.16946
Internal energy at 0 K (Hartree): -403.145596
Internal energy at 298.15 K (Hartree): -403.135652
Enthalpy at 298.15 K (Hartree): -403.134708
Free energy at 298.15 K (Hartree): -403.181542
Heat capacity at 298.15 K (cal/mol K): 35.069
Atomization energy at 0 K (kcal/mol): -1924.4125982411
Atomization energy at 298.15 K (kcal/mol): -1935.9480961881
Atomization enthalpy at 298.15 K (kcal/mol): -1947.210000211
Atomization free energy at 298.15 K (kcal/mol): -1790.7205507731