Molecule SMILES: N#CC12COC(C1)OC2
Rotational constants A, B, C (GHz): 3.42078, 1.44772, 1.29507
Dipole moment mu (Debye): 1.907
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 979.4127
Zero-point vibrational energy (Hartree): 0.127098
Internal energy at 0 K (Hartree): -437.902762
Internal energy at 298.15 K (Hartree): -437.895868
Enthalpy at 298.15 K (Hartree): -437.894924
Free energy at 298.15 K (Hartree): -437.934079
Heat capacity at 298.15 K (cal/mol K): 26.998
Atomization energy at 0 K (kcal/mol): -1636.0414648
Atomization energy at 298.15 K (kcal/mol): -1645.936026712
Atomization enthalpy at 298.15 K (kcal/mol): -1654.825946715
Atomization free energy at 298.15 K (kcal/mol): -1525.930578043