Molecule SMILES: CC1OC(C)C1OC=N
Rotational constants A, B, C (GHz): 2.41769, 1.18543, 0.91678
Dipole moment mu (Debye): 3.2421
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1338.0502
Zero-point vibrational energy (Hartree): 0.168721
Internal energy at 0 K (Hartree): -440.271491
Internal energy at 298.15 K (Hartree): -440.261539
Enthalpy at 298.15 K (Hartree): -440.260595
Free energy at 298.15 K (Hartree): -440.309278
Heat capacity at 298.15 K (cal/mol K): 34.988
Atomization energy at 0 K (kcal/mol): -1866.7369910331
Atomization energy at 298.15 K (kcal/mol): -1878.2668413991
Atomization enthalpy at 298.15 K (kcal/mol): -1889.528745422
Atomization free energy at 298.15 K (kcal/mol): -1733.944163962