Molecule SMILES: CC1(OC2COC12)C#N
Rotational constants A, B, C (GHz): 3.38915, 1.34238, 1.2347
Dipole moment mu (Debye): 3.4562
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1039.1326
Zero-point vibrational energy (Hartree): 0.123511
Internal energy at 0 K (Hartree): -437.851912
Internal energy at 298.15 K (Hartree): -437.843972
Enthalpy at 298.15 K (Hartree): -437.843028
Free energy at 298.15 K (Hartree): -437.884386
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1604.1326321501
Atomization energy at 298.15 K (kcal/mol): -1613.370819648
Atomization enthalpy at 298.15 K (kcal/mol): -1622.260739651
Atomization free energy at 298.15 K (kcal/mol): -1494.747773306