Molecule SMILES: CC1C(O)C1(O)C1CN1
Rotational constants A, B, C (GHz): 2.92671, 1.15277, 1.03628
Dipole moment mu (Debye): 3.2932
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1250.1073
Zero-point vibrational energy (Hartree): 0.169504
Internal energy at 0 K (Hartree): -440.234013
Internal energy at 298.15 K (Hartree): -440.224309
Enthalpy at 298.15 K (Hartree): -440.223365
Free energy at 298.15 K (Hartree): -440.268491
Heat capacity at 298.15 K (cal/mol K): 36.156
Atomization energy at 0 K (kcal/mol): -1843.2192087311
Atomization energy at 298.15 K (kcal/mol): -1854.904681329
Atomization enthalpy at 298.15 K (kcal/mol): -1866.166585352
Atomization free energy at 298.15 K (kcal/mol): -1708.349954379