Molecule SMILES: OC1C2OC2C1CC#N
Rotational constants A, B, C (GHz): 3.43837, 1.18443, 1.0175
Dipole moment mu (Debye): 4.9353
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1146.5823
Zero-point vibrational energy (Hartree): 0.123961
Internal energy at 0 K (Hartree): -437.85304
Internal energy at 298.15 K (Hartree): -437.84494
Enthalpy at 298.15 K (Hartree): -437.843996
Free energy at 298.15 K (Hartree): -437.886382
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1604.8404623021
Atomization energy at 298.15 K (kcal/mol): -1613.9782483601
Atomization enthalpy at 298.15 K (kcal/mol): -1622.868168363
Atomization free energy at 298.15 K (kcal/mol): -1496.0002812701