Molecule SMILES: CCC12CCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.57747, 1.31744, 1.01172
Dipole moment mu (Debye): 4.3577
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1220.7378
Zero-point vibrational energy (Hartree): 0.146448
Internal energy at 0 K (Hartree): -401.935612
Internal energy at 298.15 K (Hartree): -401.926768
Enthalpy at 298.15 K (Hartree): -401.925823
Free energy at 298.15 K (Hartree): -401.969512
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1792.9883682991
Atomization energy at 298.15 K (kcal/mol): -1803.4370206581
Atomization enthalpy at 298.15 K (kcal/mol): -1813.512305162
Atomization free energy at 298.15 K (kcal/mol): -1671.3833991891