Molecule SMILES: OC1C2CCCC12C#N
Rotational constants A, B, C (GHz): 2.61811, 1.41055, 1.2187
Dipole moment mu (Debye): 4.9425
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1088.7021
Zero-point vibrational energy (Hartree): 0.149214
Internal energy at 0 K (Hartree): -401.963974
Internal energy at 298.15 K (Hartree): -401.955734
Enthalpy at 298.15 K (Hartree): -401.95479
Free energy at 298.15 K (Hartree): -401.996592
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1810.7857785571
Atomization energy at 298.15 K (kcal/mol): -1821.613446352
Atomization enthalpy at 298.15 K (kcal/mol): -1831.689358365
Atomization free energy at 298.15 K (kcal/mol): -1688.3763429091