Molecule SMILES: OC12CC1CC2CC#N
Rotational constants A, B, C (GHz): 3.50806, 0.99918, 0.89674
Dipole moment mu (Debye): 4.3599
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1306.9256
Zero-point vibrational energy (Hartree): 0.147165
Internal energy at 0 K (Hartree): -401.931265
Internal energy at 298.15 K (Hartree): -401.922577
Enthalpy at 298.15 K (Hartree): -401.921633
Free energy at 298.15 K (Hartree): -401.964997
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1790.2605866761
Atomization energy at 298.15 K (kcal/mol): -1800.8071304391
Atomization enthalpy at 298.15 K (kcal/mol): -1810.883042452
Atomization free energy at 298.15 K (kcal/mol): -1668.550196054