Molecule SMILES: OC(C#N)C1CC1O
Rotational constants A, B, C (GHz): 4.36889, 1.34592, 1.17143
Dipole moment mu (Debye): 1.6265
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 998.0361
Zero-point vibrational energy (Hartree): 0.118102
Internal energy at 0 K (Hartree): -399.779557
Internal energy at 298.15 K (Hartree): -399.77157
Enthalpy at 298.15 K (Hartree): -399.770626
Free energy at 298.15 K (Hartree): -399.812141
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1462.577269403
Atomization energy at 298.15 K (kcal/mol): -1470.896783725
Atomization enthalpy at 298.15 K (kcal/mol): -1479.194335232
Atomization free energy at 298.15 K (kcal/mol): -1362.388554954