Molecule SMILES: C#CC12C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.57585, 1.63248, 1.42989
Dipole moment mu (Debye): 1.6481
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 914.7744
Zero-point vibrational energy (Hartree): 0.112681
Internal energy at 0 K (Hartree): -383.369207
Internal energy at 298.15 K (Hartree): -383.362764
Enthalpy at 298.15 K (Hartree): -383.36182
Free energy at 298.15 K (Hartree): -383.399861
Heat capacity at 298.15 K (cal/mol K): 26.736
Atomization energy at 0 K (kcal/mol): -1586.8535443261
Atomization energy at 298.15 K (kcal/mol): -1596.1438150711
Atomization enthalpy at 298.15 K (kcal/mol): -1604.440739069
Atomization free energy at 298.15 K (kcal/mol): -1483.5762305791