Molecule SMILES: C#CC1COC2CC2C1
Rotational constants A, B, C (GHz): 3.69737, 1.1601, 0.98427
Dipole moment mu (Debye): 1.1175
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1218.9738
Zero-point vibrational energy (Hartree): 0.160096
Internal energy at 0 K (Hartree): -385.841276
Internal energy at 298.15 K (Hartree): -385.833183
Enthalpy at 298.15 K (Hartree): -385.832239
Free energy at 298.15 K (Hartree): -385.873834
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1882.395850619
Atomization energy at 298.15 K (kcal/mol): -1894.2049424901
Atomization enthalpy at 298.15 K (kcal/mol): -1904.873850508
Atomization free energy at 298.15 K (kcal/mol): -1753.571390464