Molecule SMILES: CC1(O)C2CC3(CN3)C12
Rotational constants A, B, C (GHz): 3.26622, 1.23166, 1.16275
Dipole moment mu (Debye): 2.5451
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1155.5567
Zero-point vibrational energy (Hartree): 0.170132
Internal energy at 0 K (Hartree): -403.084175
Internal energy at 298.15 K (Hartree): -403.075552
Enthalpy at 298.15 K (Hartree): -403.074608
Free energy at 298.15 K (Hartree): -403.116801
Heat capacity at 298.15 K (cal/mol K): 34.263
Atomization energy at 0 K (kcal/mol): -1885.8703679521
Atomization energy at 298.15 K (kcal/mol): -1898.2348052881
Atomization enthalpy at 298.15 K (kcal/mol): -1909.496709311
Atomization free energy at 298.15 K (kcal/mol): -1750.094990604