Molecule SMILES: CC1NC1C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.52371, 1.19995, 1.08117
Dipole moment mu (Debye): 1.6298
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1234.2283
Zero-point vibrational energy (Hartree): 0.167761
Internal energy at 0 K (Hartree): -440.264054
Internal energy at 298.15 K (Hartree): -440.253799
Enthalpy at 298.15 K (Hartree): -440.252854
Free energy at 298.15 K (Hartree): -440.29966
Heat capacity at 298.15 K (cal/mol K): 37.295
Atomization energy at 0 K (kcal/mol): -1862.0702066
Atomization energy at 298.15 K (kcal/mol): -1873.4099217391
Atomization enthalpy at 298.15 K (kcal/mol): -1884.671198253
Atomization free energy at 298.15 K (kcal/mol): -1727.9087824001