Molecule SMILES: N#CC1CC2OCC=C12
Rotational constants A, B, C (GHz): 3.7587, 1.22604, 1.0251
Dipole moment mu (Debye): 2.9088
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1133.5532
Zero-point vibrational energy (Hartree): 0.125528
Internal energy at 0 K (Hartree): -400.728713
Internal energy at 298.15 K (Hartree): -400.721313
Enthalpy at 298.15 K (Hartree): -400.720369
Free energy at 298.15 K (Hartree): -400.76091
Heat capacity at 298.15 K (cal/mol K): 27.974
Atomization energy at 0 K (kcal/mol): -1663.5000036221
Atomization energy at 298.15 K (kcal/mol): -1673.0776734891
Atomization enthalpy at 298.15 K (kcal/mol): -1681.967593492
Atomization free energy at 298.15 K (kcal/mol): -1554.197348457