Molecule SMILES: CCC12CC1C(O2)C#N
Rotational constants A, B, C (GHz): 3.12803, 1.12949, 0.96781
Dipole moment mu (Debye): 4.2351
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1265.1565
Zero-point vibrational energy (Hartree): 0.146673
Internal energy at 0 K (Hartree): -401.922493
Internal energy at 298.15 K (Hartree): -401.913807
Enthalpy at 298.15 K (Hartree): -401.912862
Free energy at 298.15 K (Hartree): -401.956219
Heat capacity at 298.15 K (cal/mol K): 32.165
Atomization energy at 0 K (kcal/mol): -1784.756077728
Atomization energy at 298.15 K (kcal/mol): -1795.3038765091
Atomization enthalpy at 298.15 K (kcal/mol): -1805.379161013
Atomization free energy at 298.15 K (kcal/mol): -1663.041922052