Molecule SMILES: CCC1(C#C)C2COC12
Rotational constants A, B, C (GHz): 2.43695, 1.47123, 1.08818
Dipole moment mu (Debye): 1.2593
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1166.8736
Zero-point vibrational energy (Hartree): 0.157412
Internal energy at 0 K (Hartree): -385.811062
Internal energy at 298.15 K (Hartree): -385.802107
Enthalpy at 298.15 K (Hartree): -385.801163
Free energy at 298.15 K (Hartree): -385.844689
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -1863.4362936931
Atomization energy at 298.15 K (kcal/mol): -1874.7044728061
Atomization enthalpy at 298.15 K (kcal/mol): -1885.373380824
Atomization free energy at 298.15 K (kcal/mol): -1735.2826406591