Molecule SMILES: CC1C2COC(=N)OC12
Rotational constants A, B, C (GHz): 3.17842, 1.38557, 1.19994
Dipole moment mu (Debye): 4.3903
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1085.2899
Zero-point vibrational energy (Hartree): 0.149023
Internal energy at 0 K (Hartree): -439.083226
Internal energy at 298.15 K (Hartree): -439.075322
Enthalpy at 298.15 K (Hartree): -439.074378
Free energy at 298.15 K (Hartree): -439.115844
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1748.9416290621
Atomization energy at 298.15 K (kcal/mol): -1759.9795123721
Atomization enthalpy at 298.15 K (kcal/mol): -1770.0554243851
Atomization free energy at 298.15 K (kcal/mol): -1626.276169742