Molecule SMILES: C1CC(O1)C1COC=N1
Rotational constants A, B, C (GHz): 3.57787, 1.24821, 1.20281
Dipole moment mu (Debye): 1.3493
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1095.6949
Zero-point vibrational energy (Hartree): 0.14971
Internal energy at 0 K (Hartree): -439.076384
Internal energy at 298.15 K (Hartree): -439.068566
Enthalpy at 298.15 K (Hartree): -439.067622
Free energy at 298.15 K (Hartree): -439.109879
Heat capacity at 298.15 K (cal/mol K): 28.328
Atomization energy at 0 K (kcal/mol): -1744.6482124841
Atomization energy at 298.15 K (kcal/mol): -1755.740061568
Atomization enthalpy at 298.15 K (kcal/mol): -1765.815973581
Atomization free energy at 298.15 K (kcal/mol): -1622.533078557