Molecule SMILES: N#CC12CC1OCC2
Rotational constants A, B, C (GHz): 4.45893, 1.65637, 1.45627
Dipole moment mu (Debye): 3.7852
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 864.0104
Zero-point vibrational energy (Hartree): 0.120769
Internal energy at 0 K (Hartree): -362.665786
Internal energy at 298.15 K (Hartree): -362.659123
Enthalpy at 298.15 K (Hartree): -362.658179
Free energy at 298.15 K (Hartree): -362.69655
Heat capacity at 298.15 K (cal/mol K): 25.473
Atomization energy at 0 K (kcal/mol): -1527.8607957271
Atomization energy at 298.15 K (kcal/mol): -1537.0117594741
Atomization enthalpy at 298.15 K (kcal/mol): -1545.309310981
Atomization free energy at 298.15 K (kcal/mol): -1426.78603857