Molecule SMILES: CC12NC(C)(C1O)C2O
Rotational constants A, B, C (GHz): 1.93546, 1.75039, 1.2795
Dipole moment mu (Debye): 3.0613
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1106.9557
Zero-point vibrational energy (Hartree): 0.169322
Internal energy at 0 K (Hartree): -440.229586
Internal energy at 298.15 K (Hartree): -440.220199
Enthalpy at 298.15 K (Hartree): -440.219255
Free energy at 298.15 K (Hartree): -440.262856
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -1840.441226388
Atomization energy at 298.15 K (kcal/mol): -1852.325619339
Atomization enthalpy at 298.15 K (kcal/mol): -1863.587523362
Atomization free energy at 298.15 K (kcal/mol): -1704.813941164