Molecule SMILES: CC#CC1C2COC12C
Rotational constants A, B, C (GHz): 3.26994, 0.97262, 0.90123
Dipole moment mu (Debye): 1.3047
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1413.2639
Zero-point vibrational energy (Hartree): 0.157085
Internal energy at 0 K (Hartree): -385.829998
Internal energy at 298.15 K (Hartree): -385.820436
Enthalpy at 298.15 K (Hartree): -385.819491
Free energy at 298.15 K (Hartree): -385.865624
Heat capacity at 298.15 K (cal/mol K): 34.263
Atomization energy at 0 K (kcal/mol): -1875.3188041171
Atomization energy at 298.15 K (kcal/mol): -1886.2060852671
Atomization enthalpy at 298.15 K (kcal/mol): -1896.874365776
Atomization free energy at 298.15 K (kcal/mol): -1748.4195415741