Molecule SMILES: COC(C#N)C1(C)CO1
Rotational constants A, B, C (GHz): 2.24166, 1.30965, 1.05834
Dipole moment mu (Debye): 4.1238
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1220.4236
Zero-point vibrational energy (Hartree): 0.144535
Internal energy at 0 K (Hartree): -439.062766
Internal energy at 298.15 K (Hartree): -439.052877
Enthalpy at 298.15 K (Hartree): -439.051933
Free energy at 298.15 K (Hartree): -439.097965
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -1736.1027949221
Atomization energy at 298.15 K (kcal/mol): -1745.895072867
Atomization enthalpy at 298.15 K (kcal/mol): -1755.97098488
Atomization free energy at 298.15 K (kcal/mol): -1615.056936331