Molecule SMILES: N#CC1C2OCCOC12
Rotational constants A, B, C (GHz): 2.51702, 1.55255, 1.51869
Dipole moment mu (Debye): 4.3686
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 964.2999
Zero-point vibrational energy (Hartree): 0.125783
Internal energy at 0 K (Hartree): -437.865438
Internal energy at 298.15 K (Hartree): -437.857979
Enthalpy at 298.15 K (Hartree): -437.857035
Free energy at 298.15 K (Hartree): -437.897589
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1612.620318884
Atomization energy at 298.15 K (kcal/mol): -1622.160338211
Atomization enthalpy at 298.15 K (kcal/mol): -1631.050258214
Atomization free energy at 298.15 K (kcal/mol): -1503.032774633