Molecule SMILES: CC1(O)CCC(C1)C#N
Rotational constants A, B, C (GHz): 3.29932, 1.02987, 0.97016
Dipole moment mu (Debye): 5.5206
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1299.7797
Zero-point vibrational energy (Hartree): 0.17114
Internal energy at 0 K (Hartree): -403.187169
Internal energy at 298.15 K (Hartree): -403.178075
Enthalpy at 298.15 K (Hartree): -403.177131
Free energy at 298.15 K (Hartree): -403.221255
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -1950.500029898
Atomization energy at 298.15 K (kcal/mol): -1962.568910495
Atomization enthalpy at 298.15 K (kcal/mol): -1973.830814518
Atomization free energy at 298.15 K (kcal/mol): -1815.64081569