Molecule SMILES: CC12CN1CC2(O)CO
Rotational constants A, B, C (GHz): 2.69699, 1.33862, 1.20659
Dipole moment mu (Debye): 2.686
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1134.8414
Zero-point vibrational energy (Hartree): 0.169608
Internal energy at 0 K (Hartree): -440.236306
Internal energy at 298.15 K (Hartree): -440.227039
Enthalpy at 298.15 K (Hartree): -440.226095
Free energy at 298.15 K (Hartree): -440.269758
Heat capacity at 298.15 K (cal/mol K): 35.584
Atomization energy at 0 K (kcal/mol): -1844.6580868681
Atomization energy at 298.15 K (kcal/mol): -1856.617780899
Atomization enthalpy at 298.15 K (kcal/mol): -1867.879684922
Atomization free energy at 298.15 K (kcal/mol): -1709.1450082821