Molecule SMILES: OCC(C#N)C1CO1
Rotational constants A, B, C (GHz): 3.16956, 1.57943, 1.18105
Dipole moment mu (Debye): 3.1927
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 995.2756
Zero-point vibrational energy (Hartree): 0.1179
Internal energy at 0 K (Hartree): -399.778401
Internal energy at 298.15 K (Hartree): -399.770154
Enthalpy at 298.15 K (Hartree): -399.76921
Free energy at 298.15 K (Hartree): -399.811666
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1461.851868999
Atomization energy at 298.15 K (kcal/mol): -1470.008230981
Atomization enthalpy at 298.15 K (kcal/mol): -1478.305782488
Atomization free energy at 298.15 K (kcal/mol): -1362.090488179