Molecule SMILES: N#CCC12C3CC1OC23
Rotational constants A, B, C (GHz): 3.73282, 1.1963, 1.10419
Dipole moment mu (Debye): 4.6293
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1111.5525
Zero-point vibrational energy (Hartree): 0.124925
Internal energy at 0 K (Hartree): -400.68977
Internal energy at 298.15 K (Hartree): -400.682428
Enthalpy at 298.15 K (Hartree): -400.681484
Free energy at 298.15 K (Hartree): -400.722254
Heat capacity at 298.15 K (cal/mol K): 27.855
Atomization energy at 0 K (kcal/mol): -1639.062920635
Atomization energy at 298.15 K (kcal/mol): -1648.6769860241
Atomization enthalpy at 298.15 K (kcal/mol): -1657.566906027
Atomization free energy at 298.15 K (kcal/mol): -1529.9403605531