Molecule SMILES: N#CC12COC1COC2
Rotational constants A, B, C (GHz): 2.41032, 1.69593, 1.27085
Dipole moment mu (Debye): 2.734
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1003.8039
Zero-point vibrational energy (Hartree): 0.125891
Internal energy at 0 K (Hartree): -437.873981
Internal energy at 298.15 K (Hartree): -437.866507
Enthalpy at 298.15 K (Hartree): -437.865563
Free energy at 298.15 K (Hartree): -437.906343
Heat capacity at 298.15 K (cal/mol K): 27.718
Atomization energy at 0 K (kcal/mol): -1617.9811282711
Atomization energy at 298.15 K (kcal/mol): -1627.511734963
Atomization enthalpy at 298.15 K (kcal/mol): -1636.401654966
Atomization free energy at 298.15 K (kcal/mol): -1508.525988419