Molecule SMILES: OC1CC1(O)CC#N
Rotational constants A, B, C (GHz): 5.13511, 1.20413, 1.1437
Dipole moment mu (Debye): 1.4792
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1032.0193
Zero-point vibrational energy (Hartree): 0.117062
Internal energy at 0 K (Hartree): -399.788977
Internal energy at 298.15 K (Hartree): -399.780705
Enthalpy at 298.15 K (Hartree): -399.779761
Free energy at 298.15 K (Hartree): -399.821747
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1468.488404183
Atomization energy at 298.15 K (kcal/mol): -1476.62907844
Atomization enthalpy at 298.15 K (kcal/mol): -1484.926629947
Atomization free energy at 298.15 K (kcal/mol): -1368.416406408