Molecule SMILES: N#CCC12OC3C1CC23
Rotational constants A, B, C (GHz): 3.40162, 1.41944, 1.14839
Dipole moment mu (Debye): 2.4533
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1042.2468
Zero-point vibrational energy (Hartree): 0.124215
Internal energy at 0 K (Hartree): -400.668745
Internal energy at 298.15 K (Hartree): -400.661434
Enthalpy at 298.15 K (Hartree): -400.660489
Free energy at 298.15 K (Hartree): -400.701102
Heat capacity at 298.15 K (cal/mol K): 28.014
Atomization energy at 0 K (kcal/mol): -1625.86954391
Atomization energy at 298.15 K (kcal/mol): -1635.503062078
Atomization enthalpy at 298.15 K (kcal/mol): -1644.392354572
Atomization free energy at 298.15 K (kcal/mol): -1516.667290185