Molecule SMILES: CC12OCC(NC1)CO2
Rotational constants A, B, C (GHz): 2.60811, 1.71082, 1.70721
Dipole moment mu (Debye): 1.5459
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 954.1445
Zero-point vibrational energy (Hartree): 0.173632
Internal energy at 0 K (Hartree): -440.289848
Internal energy at 298.15 K (Hartree): -440.28214
Enthalpy at 298.15 K (Hartree): -440.281196
Free energy at 298.15 K (Hartree): -440.321693
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1878.2561737461
Atomization energy at 298.15 K (kcal/mol): -1891.194154308
Atomization enthalpy at 298.15 K (kcal/mol): -1902.456058331
Atomization free energy at 298.15 K (kcal/mol): -1741.7346881971