Molecule SMILES: C#CC1CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.05672, 1.28675, 1.16356
Dipole moment mu (Debye): 1.7184
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1065.7626
Zero-point vibrational energy (Hartree): 0.136461
Internal energy at 0 K (Hartree): -384.594896
Internal energy at 298.15 K (Hartree): -384.587827
Enthalpy at 298.15 K (Hartree): -384.586883
Free energy at 298.15 K (Hartree): -384.626447
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1728.1328031131
Atomization energy at 298.15 K (kcal/mol): -1738.8073587121
Atomization enthalpy at 298.15 K (kcal/mol): -1748.29027472
Atomization free energy at 298.15 K (kcal/mol): -1612.0474031671