Molecule SMILES: N#CC12CC(O1)C1OC21
Rotational constants A, B, C (GHz): 3.427, 1.58285, 1.33827
Dipole moment mu (Debye): 5.1574
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 926.4446
Zero-point vibrational energy (Hartree): 0.101595
Internal energy at 0 K (Hartree): -436.622582
Internal energy at 298.15 K (Hartree): -436.616134
Enthalpy at 298.15 K (Hartree): -436.61519
Free energy at 298.15 K (Hartree): -436.653409
Heat capacity at 298.15 K (cal/mol K): 25.678
Atomization energy at 0 K (kcal/mol): -1460.5686130941
Atomization energy at 298.15 K (kcal/mol): -1468.965938532
Atomization enthalpy at 298.15 K (kcal/mol): -1476.669866525
Atomization free energy at 298.15 K (kcal/mol): -1363.521208699