Molecule SMILES: OC(C#N)C1COC1
Rotational constants A, B, C (GHz): 3.71476, 1.46124, 1.12503
Dipole moment mu (Debye): 2.6627
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1007.5591
Zero-point vibrational energy (Hartree): 0.118499
Internal energy at 0 K (Hartree): -399.775519
Internal energy at 298.15 K (Hartree): -399.767523
Enthalpy at 298.15 K (Hartree): -399.766578
Free energy at 298.15 K (Hartree): -399.808684
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1460.043388061
Atomization energy at 298.15 K (kcal/mol): -1468.357254802
Atomization enthalpy at 298.15 K (kcal/mol): -1476.6541788
Atomization free energy at 298.15 K (kcal/mol): -1360.219256341