Molecule SMILES: CC1COC(CC#N)C1
Rotational constants A, B, C (GHz): 5.01582, 0.81682, 0.74281
Dipole moment mu (Debye): 5.6717
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1536.6274
Zero-point vibrational energy (Hartree): 0.171316
Internal energy at 0 K (Hartree): -403.178796
Internal energy at 298.15 K (Hartree): -403.169552
Enthalpy at 298.15 K (Hartree): -403.168608
Free energy at 298.15 K (Hartree): -403.21388
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1945.245897041
Atomization energy at 298.15 K (kcal/mol): -1957.220651288
Atomization enthalpy at 298.15 K (kcal/mol): -1968.482555311
Atomization free energy at 298.15 K (kcal/mol): -1811.012936815