Molecule SMILES: CC1NC1(CO)CO
Rotational constants A, B, C (GHz): 3.01565, 1.57132, 1.24068
Dipole moment mu (Debye): 2.3215
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1039.825
Zero-point vibrational energy (Hartree): 0.165289
Internal energy at 0 K (Hartree): -402.168594
Internal energy at 298.15 K (Hartree): -402.159669
Enthalpy at 298.15 K (Hartree): -402.158725
Free energy at 298.15 K (Hartree): -402.20197
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1706.016248408
Atomization energy at 298.15 K (kcal/mol): -1717.301370264
Atomization enthalpy at 298.15 K (kcal/mol): -1727.970905791
Atomization free energy at 298.15 K (kcal/mol): -1579.582597543