Molecule SMILES: CC12NC1CC2(O)CO
Rotational constants A, B, C (GHz): 2.67025, 1.33475, 1.20239
Dipole moment mu (Debye): 3.729
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1138.393
Zero-point vibrational energy (Hartree): 0.169637
Internal energy at 0 K (Hartree): -440.233807
Internal energy at 298.15 K (Hartree): -440.22453
Enthalpy at 298.15 K (Hartree): -440.223585
Free energy at 298.15 K (Hartree): -440.267184
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1843.0899418771
Atomization energy at 298.15 K (kcal/mol): -1855.0433608181
Atomization enthalpy at 298.15 K (kcal/mol): -1866.304637332
Atomization free energy at 298.15 K (kcal/mol): -1707.529800116