Molecule SMILES: CC12COC(C1)OC=N2
Rotational constants A, B, C (GHz): 2.7385, 1.89838, 1.52547
Dipole moment mu (Debye): 1.7601
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 925.7987
Zero-point vibrational energy (Hartree): 0.150195
Internal energy at 0 K (Hartree): -439.11317
Internal energy at 298.15 K (Hartree): -439.106083
Enthalpy at 298.15 K (Hartree): -439.105139
Free energy at 298.15 K (Hartree): -439.144244
Heat capacity at 298.15 K (cal/mol K): 28.77
Atomization energy at 0 K (kcal/mol): -1767.7317585581
Atomization energy at 298.15 K (kcal/mol): -1779.282316721
Atomization enthalpy at 298.15 K (kcal/mol): -1789.358228734
Atomization free energy at 298.15 K (kcal/mol): -1644.097425342