Molecule SMILES: CC1(OC11CCC1)C#N
Rotational constants A, B, C (GHz): 2.67254, 1.35528, 1.09705
Dipole moment mu (Debye): 4.1053
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1160.3176
Zero-point vibrational energy (Hartree): 0.145983
Internal energy at 0 K (Hartree): -401.939923
Internal energy at 298.15 K (Hartree): -401.931062
Enthalpy at 298.15 K (Hartree): -401.930118
Free energy at 298.15 K (Hartree): -401.973531
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1795.6935595981
Atomization energy at 298.15 K (kcal/mol): -1806.131544304
Atomization enthalpy at 298.15 K (kcal/mol): -1816.207456317
Atomization free energy at 298.15 K (kcal/mol): -1673.90535786