Molecule SMILES: CC1(CCO1)C#CC#C
Rotational constants A, B, C (GHz): 3.82144, 0.80431, 0.74185
Dipole moment mu (Debye): 1.8526
Isotropic polarizability alpha (Bohr^3): 91.71
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1552.2509
Zero-point vibrational energy (Hartree): 0.133264
Internal energy at 0 K (Hartree): -384.619415
Internal energy at 298.15 K (Hartree): -384.610081
Enthalpy at 298.15 K (Hartree): -384.609137
Free energy at 298.15 K (Hartree): -384.654086
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -1743.5186962841
Atomization energy at 298.15 K (kcal/mol): -1752.771943998
Atomization enthalpy at 298.15 K (kcal/mol): -1762.254860006
Atomization free energy at 298.15 K (kcal/mol): -1629.3911244181