Molecule SMILES: CC12OCC1OC2C#N
Rotational constants A, B, C (GHz): 2.47491, 1.53371, 1.40182
Dipole moment mu (Debye): 4.9926
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1006.1612
Zero-point vibrational energy (Hartree): 0.12336
Internal energy at 0 K (Hartree): -437.852946
Internal energy at 298.15 K (Hartree): -437.844895
Enthalpy at 298.15 K (Hartree): -437.843951
Free energy at 298.15 K (Hartree): -437.88571
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1604.781476456
Atomization energy at 298.15 K (kcal/mol): -1613.9500104551
Atomization enthalpy at 298.15 K (kcal/mol): -1622.839930458
Atomization free energy at 298.15 K (kcal/mol): -1495.5785952221