Molecule SMILES: C#CC1CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.06517, 1.59648, 1.33173
Dipole moment mu (Debye): 2.2223
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 986.7712
Zero-point vibrational energy (Hartree): 0.135498
Internal energy at 0 K (Hartree): -384.587545
Internal energy at 298.15 K (Hartree): -384.580174
Enthalpy at 298.15 K (Hartree): -384.57923
Free energy at 298.15 K (Hartree): -384.619278
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1723.519984454
Atomization energy at 298.15 K (kcal/mol): -1734.0050323351
Atomization enthalpy at 298.15 K (kcal/mol): -1743.487948343
Atomization free energy at 298.15 K (kcal/mol): -1607.5487911461