Molecule SMILES: C#CC1C2CCOCC12
Rotational constants A, B, C (GHz): 2.37189, 1.53271, 1.46151
Dipole moment mu (Debye): 1.7866
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1036.8309
Zero-point vibrational energy (Hartree): 0.160543
Internal energy at 0 K (Hartree): -385.847085
Internal energy at 298.15 K (Hartree): -385.839083
Enthalpy at 298.15 K (Hartree): -385.838139
Free energy at 298.15 K (Hartree): -385.879476
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1886.0410504001
Atomization energy at 298.15 K (kcal/mol): -1897.9072455901
Atomization enthalpy at 298.15 K (kcal/mol): -1908.576153608
Atomization free energy at 298.15 K (kcal/mol): -1757.1117962421