Molecule SMILES: C#CC1OC2CC12
Rotational constants A, B, C (GHz): 6.21661, 2.17813, 1.95052
Dipole moment mu (Debye): 1.7893
Isotropic polarizability alpha (Bohr^3): 59.01
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 670.2103
Zero-point vibrational energy (Hartree): 0.100897
Internal energy at 0 K (Hartree): -307.229313
Internal energy at 298.15 K (Hartree): -307.22321
Enthalpy at 298.15 K (Hartree): -307.222265
Free energy at 298.15 K (Hartree): -307.259085
Heat capacity at 298.15 K (cal/mol K): 23.254
Atomization energy at 0 K (kcal/mol): -1306.764902176
Atomization energy at 298.15 K (kcal/mol): -1314.490165475
Atomization enthalpy at 298.15 K (kcal/mol): -1321.601724972
Atomization free energy at 298.15 K (kcal/mol): -1221.1883623011