Molecule SMILES: OC1CC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.48157, 1.19807, 1.02244
Dipole moment mu (Debye): 5.2735
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1141.4947
Zero-point vibrational energy (Hartree): 0.124915
Internal energy at 0 K (Hartree): -437.88269
Internal energy at 298.15 K (Hartree): -437.874809
Enthalpy at 298.15 K (Hartree): -437.873865
Free energy at 298.15 K (Hartree): -437.9153
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1623.4461041521
Atomization energy at 298.15 K (kcal/mol): -1632.721314681
Atomization enthalpy at 298.15 K (kcal/mol): -1641.611234684
Atomization free energy at 298.15 K (kcal/mol): -1514.1465865321