Molecule SMILES: C1CC1C#CC2COC2
Rotational constants A, B, C (GHz): 6.30585, 0.59753, 0.57486
Dipole moment mu (Debye): 2.175
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1939.1368
Zero-point vibrational energy (Hartree): 0.159213
Internal energy at 0 K (Hartree): -385.824241
Internal energy at 298.15 K (Hartree): -385.815192
Enthalpy at 298.15 K (Hartree): -385.814248
Free energy at 298.15 K (Hartree): -385.86052
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1871.706234804
Atomization energy at 298.15 K (kcal/mol): -1882.9154280711
Atomization enthalpy at 298.15 K (kcal/mol): -1893.584336089
Atomization free energy at 298.15 K (kcal/mol): -1745.2167356381