Molecule SMILES: CC1COCC(C1)C#N
Rotational constants A, B, C (GHz): 2.38904, 1.33793, 1.08277
Dipole moment mu (Debye): 4.4925
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1206.9748
Zero-point vibrational energy (Hartree): 0.172549
Internal energy at 0 K (Hartree): -403.179448
Internal energy at 298.15 K (Hartree): -403.170839
Enthalpy at 298.15 K (Hartree): -403.169894
Free energy at 298.15 K (Hartree): -403.212614
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1945.655032909
Atomization energy at 298.15 K (kcal/mol): -1958.028255371
Atomization enthalpy at 298.15 K (kcal/mol): -1969.289531885
Atomization free energy at 298.15 K (kcal/mol): -1810.218510421