Molecule SMILES: CC1OCC2(OC12)C#N
Rotational constants A, B, C (GHz): 4.20506, 1.17154, 1.03326
Dipole moment mu (Debye): 3.4032
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1146.0191
Zero-point vibrational energy (Hartree): 0.123877
Internal energy at 0 K (Hartree): -437.881381
Internal energy at 298.15 K (Hartree): -437.873398
Enthalpy at 298.15 K (Hartree): -437.872454
Free energy at 298.15 K (Hartree): -437.913926
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1622.624694871
Atomization energy at 298.15 K (kcal/mol): -1631.8358994821
Atomization enthalpy at 298.15 K (kcal/mol): -1640.725819485
Atomization free energy at 298.15 K (kcal/mol): -1513.284389166