Molecule SMILES: CC1(C#N)C2CCOC12
Rotational constants A, B, C (GHz): 3.59428, 1.1745, 1.14625
Dipole moment mu (Debye): 4.5829
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1134.8942
Zero-point vibrational energy (Hartree): 0.148385
Internal energy at 0 K (Hartree): -401.954055
Internal energy at 298.15 K (Hartree): -401.945716
Enthalpy at 298.15 K (Hartree): -401.944771
Free energy at 298.15 K (Hartree): -401.987049
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1804.561516786
Atomization energy at 298.15 K (kcal/mol): -1815.3270611901
Atomization enthalpy at 298.15 K (kcal/mol): -1825.402345694
Atomization free energy at 298.15 K (kcal/mol): -1682.3880245221