Molecule SMILES: N#CC12COC3C1OC23
Rotational constants A, B, C (GHz): 3.09805, 1.75266, 1.28429
Dipole moment mu (Debye): 3.3307
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 924.3891
Zero-point vibrational energy (Hartree): 0.101783
Internal energy at 0 K (Hartree): -436.62045
Internal energy at 298.15 K (Hartree): -436.613923
Enthalpy at 298.15 K (Hartree): -436.612979
Free energy at 298.15 K (Hartree): -436.651409
Heat capacity at 298.15 K (cal/mol K): 25.554
Atomization energy at 0 K (kcal/mol): -1459.230763906
Atomization energy at 298.15 K (kcal/mol): -1467.578516133
Atomization enthalpy at 298.15 K (kcal/mol): -1475.282444126
Atomization free energy at 298.15 K (kcal/mol): -1362.266190699