Molecule SMILES: N#CC12COC(CO1)C2
Rotational constants A, B, C (GHz): 3.41247, 1.47275, 1.32118
Dipole moment mu (Debye): 3.8667
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 973.7611
Zero-point vibrational energy (Hartree): 0.126383
Internal energy at 0 K (Hartree): -437.891786
Internal energy at 298.15 K (Hartree): -437.884839
Enthalpy at 298.15 K (Hartree): -437.883894
Free energy at 298.15 K (Hartree): -437.923077
Heat capacity at 298.15 K (cal/mol K): 27.343
Atomization energy at 0 K (kcal/mol): -1629.1539260161
Atomization energy at 298.15 K (kcal/mol): -1639.015229951
Atomization enthalpy at 298.15 K (kcal/mol): -1647.904522445
Atomization free energy at 298.15 K (kcal/mol): -1519.026724025