Molecule SMILES: N#CC12COC3CC1C23
Rotational constants A, B, C (GHz): 3.61412, 1.48817, 1.24892
Dipole moment mu (Debye): 3.7103
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 987.6637
Zero-point vibrational energy (Hartree): 0.126673
Internal energy at 0 K (Hartree): -400.73251
Internal energy at 298.15 K (Hartree): -400.72575
Enthalpy at 298.15 K (Hartree): -400.724806
Free energy at 298.15 K (Hartree): -400.763612
Heat capacity at 298.15 K (cal/mol K): 26.872
Atomization energy at 0 K (kcal/mol): -1665.882655295
Atomization energy at 298.15 K (kcal/mol): -1675.861930922
Atomization enthalpy at 298.15 K (kcal/mol): -1684.751850925
Atomization free energy at 298.15 K (kcal/mol): -1555.892877775