Molecule SMILES: CC#CC1COCC1C
Rotational constants A, B, C (GHz): 3.10763, 0.94406, 0.77953
Dipole moment mu (Debye): 1.6366
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1525.5462
Zero-point vibrational energy (Hartree): 0.182128
Internal energy at 0 K (Hartree): -387.076108
Internal energy at 298.15 K (Hartree): -387.066085
Enthalpy at 298.15 K (Hartree): -387.065141
Free energy at 298.15 K (Hartree): -387.113722
Heat capacity at 298.15 K (cal/mol K): 35.364
Atomization energy at 0 K (kcal/mol): -2029.412424193
Atomization energy at 298.15 K (kcal/mol): -2041.7875291821
Atomization enthalpy at 298.15 K (kcal/mol): -2053.64242921
Atomization free energy at 298.15 K (kcal/mol): -1890.3896877701