Molecule SMILES: COCC1C(O)C2CN12
Rotational constants A, B, C (GHz): 3.18808, 1.05544, 0.9211
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1341.5437
Zero-point vibrational energy (Hartree): 0.169917
Internal energy at 0 K (Hartree): -440.21275
Internal energy at 298.15 K (Hartree): -440.20336
Enthalpy at 298.15 K (Hartree): -440.202416
Free energy at 298.15 K (Hartree): -440.247548
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1829.8764848641
Atomization energy at 298.15 K (kcal/mol): -1841.7589952881
Atomization enthalpy at 298.15 K (kcal/mol): -1853.020899311
Atomization free energy at 298.15 K (kcal/mol): -1695.208033392