Molecule SMILES: CC1OC2C(OC12)C#N
Rotational constants A, B, C (GHz): 4.61668, 1.08761, 1.00305
Dipole moment mu (Debye): 3.8366
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1176.9179
Zero-point vibrational energy (Hartree): 0.123837
Internal energy at 0 K (Hartree): -437.851702
Internal energy at 298.15 K (Hartree): -437.843787
Enthalpy at 298.15 K (Hartree): -437.842843
Free energy at 298.15 K (Hartree): -437.884485
Heat capacity at 298.15 K (cal/mol K): 29.142
Atomization energy at 0 K (kcal/mol): -1604.0008552601
Atomization energy at 298.15 K (kcal/mol): -1613.254730483
Atomization enthalpy at 298.15 K (kcal/mol): -1622.144650486
Atomization free energy at 298.15 K (kcal/mol): -1494.809896697