Molecule SMILES: C#CC1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.28257, 1.50468, 1.43971
Dipole moment mu (Debye): 2.0951
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 967.6518
Zero-point vibrational energy (Hartree): 0.13673
Internal energy at 0 K (Hartree): -384.616835
Internal energy at 298.15 K (Hartree): -384.609756
Enthalpy at 298.15 K (Hartree): -384.608812
Free energy at 298.15 K (Hartree): -384.648294
Heat capacity at 298.15 K (cal/mol K): 28.697
Atomization energy at 0 K (kcal/mol): -1741.899723064
Atomization energy at 298.15 K (kcal/mol): -1752.5680035731
Atomization enthalpy at 298.15 K (kcal/mol): -1762.050919581
Atomization free energy at 298.15 K (kcal/mol): -1625.7565922901