Molecule SMILES: N#CC1CC2OCOC12
Rotational constants A, B, C (GHz): 2.93239, 1.53675, 1.29035
Dipole moment mu (Debye): 3.9722
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 989.1637
Zero-point vibrational energy (Hartree): 0.126158
Internal energy at 0 K (Hartree): -437.884404
Internal energy at 298.15 K (Hartree): -437.87711
Enthalpy at 298.15 K (Hartree): -437.876166
Free energy at 298.15 K (Hartree): -437.91674
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1624.5216545781
Atomization energy at 298.15 K (kcal/mol): -1634.1652128901
Atomization enthalpy at 298.15 K (kcal/mol): -1643.055132893
Atomization free energy at 298.15 K (kcal/mol): -1515.050199492