Molecule SMILES: CC1(O)C(O)COC1=N
Rotational constants A, B, C (GHz): 2.29427, 1.68413, 1.23353
Dipole moment mu (Debye): 1.3475
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1050.9082
Zero-point vibrational energy (Hartree): 0.14687
Internal energy at 0 K (Hartree): -476.240101
Internal energy at 298.15 K (Hartree): -476.231121
Enthalpy at 298.15 K (Hartree): -476.230177
Free energy at 298.15 K (Hartree): -476.273291
Heat capacity at 298.15 K (cal/mol K): 34.13
Atomization energy at 0 K (kcal/mol): -1710.7062506741
Atomization energy at 298.15 K (kcal/mol): -1721.068306791
Atomization enthalpy at 298.15 K (kcal/mol): -1731.144218804
Atomization free energy at 298.15 K (kcal/mol): -1588.14370283