Molecule SMILES: OC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 4.09108, 1.74506, 1.54426
Dipole moment mu (Debye): 3.1053
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 829.765
Zero-point vibrational energy (Hartree): 0.107033
Internal energy at 0 K (Hartree): -378.673937
Internal energy at 298.15 K (Hartree): -378.666836
Enthalpy at 298.15 K (Hartree): -378.665892
Free energy at 298.15 K (Hartree): -378.705083
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1384.3714502421
Atomization energy at 298.15 K (kcal/mol): -1392.358384794
Atomization enthalpy at 298.15 K (kcal/mol): -1400.062940296
Atomization free energy at 298.15 K (kcal/mol): -1289.91377549