Molecule SMILES: NC1(CC2CC1O2)C#N
Rotational constants A, B, C (GHz): 2.88595, 1.56594, 1.33036
Dipole moment mu (Debye): 1.6956
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 990.4071
Zero-point vibrational energy (Hartree): 0.137832
Internal energy at 0 K (Hartree): -417.988223
Internal energy at 298.15 K (Hartree): -417.980624
Enthalpy at 298.15 K (Hartree): -417.979679
Free energy at 298.15 K (Hartree): -418.020024
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1677.398072954
Atomization energy at 298.15 K (kcal/mol): -1687.738793765
Atomization enthalpy at 298.15 K (kcal/mol): -1697.221082264
Atomization free energy at 298.15 K (kcal/mol): -1560.85333642