Molecule SMILES: C#CC1CC2COCC12
Rotational constants A, B, C (GHz): 3.20636, 1.27672, 1.06593
Dipole moment mu (Debye): 1.498
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1160.4849
Zero-point vibrational energy (Hartree): 0.160503
Internal energy at 0 K (Hartree): -385.846109
Internal energy at 298.15 K (Hartree): -385.838131
Enthalpy at 298.15 K (Hartree): -385.837187
Free energy at 298.15 K (Hartree): -385.878923
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1885.4286016161
Atomization energy at 298.15 K (kcal/mol): -1897.3098570221
Atomization enthalpy at 298.15 K (kcal/mol): -1907.97876504
Atomization free energy at 298.15 K (kcal/mol): -1756.7647837651