Molecule SMILES: N#CC12CC1OCC=C2
Rotational constants A, B, C (GHz): 3.10686, 1.42033, 1.19039
Dipole moment mu (Debye): 3.6354
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1047.9304
Zero-point vibrational energy (Hartree): 0.125468
Internal energy at 0 K (Hartree): -400.745921
Internal energy at 298.15 K (Hartree): -400.738425
Enthalpy at 298.15 K (Hartree): -400.73748
Free energy at 298.15 K (Hartree): -400.777901
Heat capacity at 298.15 K (cal/mol K): 28.788
Atomization energy at 0 K (kcal/mol): -1674.298178494
Atomization energy at 298.15 K (kcal/mol): -1683.8156074971
Atomization enthalpy at 298.15 K (kcal/mol): -1692.704899991
Atomization free energy at 298.15 K (kcal/mol): -1564.859353876