Molecule SMILES: OC1C(C#N)C11CCC1
Rotational constants A, B, C (GHz): 2.69366, 1.25157, 1.11241
Dipole moment mu (Debye): 3.9989
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1169.56
Zero-point vibrational energy (Hartree): 0.147182
Internal energy at 0 K (Hartree): -401.934592
Internal energy at 298.15 K (Hartree): -401.925781
Enthalpy at 298.15 K (Hartree): -401.924837
Free energy at 298.15 K (Hartree): -401.968431
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1792.348309119
Atomization energy at 298.15 K (kcal/mol): -1802.817669275
Atomization enthalpy at 298.15 K (kcal/mol): -1812.893581288
Atomization free energy at 298.15 K (kcal/mol): -1670.7050619601