Molecule SMILES: N#CC12COC1C1OC21
Rotational constants A, B, C (GHz): 3.0422, 1.6197, 1.3181
Dipole moment mu (Debye): 2.1733
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 939.1052
Zero-point vibrational energy (Hartree): 0.1011
Internal energy at 0 K (Hartree): -436.61493
Internal energy at 298.15 K (Hartree): -436.608133
Enthalpy at 298.15 K (Hartree): -436.607188
Free energy at 298.15 K (Hartree): -436.64619
Heat capacity at 298.15 K (cal/mol K): 26.174
Atomization energy at 0 K (kcal/mol): -1455.7669142261
Atomization energy at 298.15 K (kcal/mol): -1463.945239023
Atomization enthalpy at 298.15 K (kcal/mol): -1471.648539507
Atomization free energy at 298.15 K (kcal/mol): -1358.991221228