Molecule SMILES: CC1C2C(CC12O)C#N
Rotational constants A, B, C (GHz): 2.73429, 1.21774, 0.99868
Dipole moment mu (Debye): 5.4903
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1221.7811
Zero-point vibrational energy (Hartree): 0.14679
Internal energy at 0 K (Hartree): -401.931954
Internal energy at 298.15 K (Hartree): -401.923104
Enthalpy at 298.15 K (Hartree): -401.92216
Free energy at 298.15 K (Hartree): -401.965324
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -1790.6929403771
Atomization energy at 298.15 K (kcal/mol): -1801.1378276821
Atomization enthalpy at 298.15 K (kcal/mol): -1811.213739695
Atomization free energy at 298.15 K (kcal/mol): -1668.7553914971